Publications

X. Wang, E. Bainglass, M. Bonacci, A. Ortega-Guerrero, L. Bastonero, M. Bercx, P. Bonfà, R. De Renzi, D. Du, P. N. O. Gillespie, M. A. Hernández-Bertrán, D. Hollas, S. P. Huber, E. Molinari, I. J. Onuorah, N. Paulish, D. Prezzi, J. Qiao, T. Reents, C. J. Sewell, I. Timrov, A. V. Yakutovich, J. Yu, N. Marzari, and G. Pizzi

npj Computational Materials 12, 72 (2026) DOI: 10.1038/s41524-025-01936-4

2025

Binding and spontaneous condensation of excitons in narrow-gap carbon nanotubes

G. Sesti, D. Varsano, E. Molinari, and M. Rontani

Phys. Rev. B 112, 235424 (2025) DOI: doi.org/10.1103/xgwl-25nh

Heterogeneous Memory Pool Tuning

F. Vaverka, O. Vysocky, and L. Riha

2025 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) IPDPS 2025 DOI: 10.1109/IPDPSW66978.2025.00141

Green and Kubo forge the arrow of time

S. Baroni

Molecular Physics, 123, 7–8 (2025) DOI: 10.1080/00268976.2024.2388300

Unveiling the exciton formation in time, energy and momentum domain in layered van der Waals semiconductors

V. Gosetti, J. Cervantes-Villanueva, S. Mor, D. Sangalli, A. García-Cristóbal, A. Molina-Sánchez, V. F. Agekyan, M. Tuniz, D. Puntel, W. Bronsch, F. Cilento, and S. Pagliara

Progress in Surface Science 100, 2, 100777 (2025) DOI: 10.1016/j.progsurf.2025.100777

High-pressure and high-temperature thermoelasticity of hcp osmium from ab initio quasiharmonic theory

X. Gong and A. Dal Corso

Physical Review B, 112 (2), 024103 (2025) DOI: 10.1103/j1sn-dqbl

How Salt Solvation Slows Water Dynamics While Blue-Shifting Its Dielectric Spectrum

F. Pabst and S. Baroni

Journal of Physical Chemistry Letters, 16 (31), 7915 - 7920 (2025) DOI: 10.1021/acs.jpclett.5c01401

Dynamical heterogeneity in supercooled water and its spectroscopic fingerprints

C. Malosso, E. D. Donkor, S. Baroni, and A. A. Hassanali

Journal of Chemical Physics, 163 (14), 144508 (2025) DOI: 10.1063/5.0288343

Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds

M. Bercx, S. Poncé, Y. Zhang, G. Trezza, A. Ghorbani Ghezeljehmeidan, L. Bastonero, J. Qiao, F. O. von Rohr, G. Pizzi, E. Chiavazzo, and N. Marzari

PRX Energy 4, 033012 (2025) DOI: 10.1103/sb28-fjc9

Teaching oxidation states to neural networks

C. Malica and N. Marzari

npj Computational Materials (2025) DOI: 10.1038/s41524-025-01709-z

High-pressure and high-temperature thermoelasticity of tantalum: An ab initio study

X. Gong and A. Dal Corso

J. Chem. Phys. 162, 124709 (2025) DOI:162/12/124709/3340505/High-pressure-and-high-temperature

Graph2Mat: universal graph to matrix conversion for electron density prediction

P. Febrer, P. B. Jørgensen, M. Pruneda, A. Garcia, and A. Bhowmik

Mach. Learn.: Sci. Technol. 6 025013 (2025) DOI:10.1088/2632-2153/adc871

Glassy dynamics in a glass-forming liquid: A first-principles study of toluene

F. Pabst and S. Baroni

Phys. Rev. E 111, L023401 (2025) DOI:10.1103/PhysRevE.111.L023401

Transport coefficients from equilibrium molecular dynamics

P. Pegolo, F. Grasselli and S. Baroni

J. Chem. Phys. 162, 064111 (2025) DOI:10.1063/5.0249677

An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems

X. Gong and A. Dal Corso

Computer Physics Communications 308, 109439 (2025) DOI:10.1016/j.cpc.2024.109439

2024

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR

C.-R. Gerhorst, A. Neukirchen, D. A. Klüppelberg, G. Bihlmayer, M. Betzinger, G. Michalicek, D. Wortmann, and S. Blügel

Electron. Struct. 6, 017001 (2024) DOI:10.1088/2516-1075/ad1614

The NOMAD mini-apps: A suite of kernels from ab initio electronic structure codes enabling co-design in high-performance computing

I. Mas Magre, R. Grima Torres, J. M. Cela Espín, and J. J. Gutiérrez Moreno

Open Res Europe 2024, 4:35 (2024) DOI:10.12688/openreseurope.16920.2

Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code

R. Reho, N. Wittemeier, A.H. Kole, O. Ordejon, and Z. Zanolli

Phys. Rev. B 110, 094109 (2024) DOI:10.1103/PhysRevB.110.134505

High-temperature and high-pressure thermoelasticity of hcp metals from ab initio quasiharmonic free energy calculations: The beryllium case

X. Gong and A. Dal Corso

Phys. Rev. B 110, 094109 (2024) DOI:10.1103/PhysRevB.110.094109

Thermal transport of glasses via machine learning driven simulations

P. Pegolo and F. Grasselli

Front. Mater., Sec. Ceramics and Glass, 11 (2024) DOI: 10.3389/fmats.2024.1369034

Quantum ESPRESSO towards performance portability: GPU offload with OpenMP

F. Ferrari Ruffino, L. Bellentani, G. Rossi, F. Affinito, S. Baroni, O. Baseggio, P. Delugas, P. Giannozzi, J. Kurzak, Y. Luog, O. O’Reilly, S. Orlandini, and I. Carnimeo

Procedia Computer Science, 240 (2024) DOI: 10.12688/openreseurope.16920.2

Co-designing ab initio electronic structure methods on a RISC-V vector architecture

R. Grima Torres, P. Vizcaíno, F. Mantovani, and J. J. Gutiérrez Moreno

Open Res Europe 2024, 4:165 (2024) DOI: 10.12688/openreseurope.18321.1

Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure

X. Gong and A. Del Corso

J. Chem. Phys. 160, 244703 (2024) DOI: 10.1063/5.0212162

Pressure and temperature dependent ab-initio quasi-harmonic thermoelastic properties of tungsten

X. Gong and A. Del Corso

J. Phys.: Condens. Matter 36, 285702 (2024) DOI: 10.1088/1361-648X/ad3ac3

Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations

C. Malosso, N. Manko, M. G. Izzo, S. Baroni, and A. Hassanali

PNAS, 121 (32) e2407295121 (2024) DOI: 10.1073/pnas.2407295121

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

E. Drigo, S. Baroni, and P. Pegolo

J. Chem. Theory Comput. 20, 14, 6152–6159 (2024) DOI:10.1021/acs.jctc.4c00124

Efficient GW calculations via interpolation of the screened interaction in momentum and frequency space: The case of graphene

A. Guandalini, D. A. Leon, P. D’Amico, C. Cardoso, A. Ferretti, M. Rontani, and D. Varsano

Phys. Rev. B 109, 075120 (2024) DOI: 10.1103/PhysRevB.109.075120

Inhibitory behaviour and adsorption stability of benzothiazole derivatives as corrosion inhibitors towards galvanised steel

Q. Deng, J. M. Castillo-Robles, E. de Freitas Martins, P. Ordejón, J.-N. Gorges, P. Eiden, X.-B. Chen, P. Keil, and I. Cole

Mol. Syst. Des. Eng., Advance Article (2024) DOI: 10.1039/D3ME00153A

Energies and spectra of solids from the algorithmic inversion of localized GW

T. Chiarotti, A. Ferretti, and N. Marzari

Phys. Rev. Research 6, L032023 DOI: 10.1103/PhysRevResearch.6.L032023

Detection of a coherent excitonic state in the layered semiconductor BiI3

V. Gosetti, J. Cervantes-Villanueva, D. Sangalli, A. Molina-Sánchez, V. F. Agekyan, C. Giannetti, L. Sangaletti, S. Mor, and S. Pagliara

ACS Photonics 2024, 11, 6, 2513–2520 DOI: 10.1021/acsphotonics.4c00520

Unearthing the foundational role of anharmonicity in heat transport in glasses

A. Fiorentino, E. Drigo, S. Baroni, and P. Pegolo

Phys. Rev. B 109, 224202 DOI: 10.1103/PhysRevB.109.224202

Excitons in layered BiI3: Effects of dimensionality and crystal anisotropy

J. Cervantes-Villanueva, F. Paleari, A. García-Cristóbal, D. Sangalli, A. Molina-Sánchez

Phys. Rev. B 109, 155133 DOI: 10.1103/PhysRevB.109.155133

2023

First-principles study of the gap in the spin excitation spectrum of the CrI 3 honeycomb ferromagnet

T. Gorni, O. Baseggio, P. Delugas, I. Timrov, and S. Baroni

Phys. Rev. B 107, L220410 (2023) 10.1103/PhysRevB.107.L220410

Hydrodynamic finite-size scaling of the thermal conductivity in glasses

A. Fiorentino, P. Pegolo, and S. Baroni

npj Computational Materials 9, 157 (2023) 10.1016/j.cpc.2017.09.007

Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics

E. Drigo and S. Baroni

J. Chem. Theory Comput. 2023, 19, 23, 8855–8860 (2023) 10.1021/acs.jctc.3c00760

Excitonic effects in energy loss spectra of freestanding graphene

Nano Lett. 23, 24, 11835–11841 (2023) 10.1021/acs.nanolett.3c03863

Distinguishing different stackings in layered materials via luminescence spectroscopy

M. Zanfrognini, A. Plaud, I. Stenger, F. Fossard, L. Sponza, L. Schué, F. Paleari, E. Molinari, D. Varsano, L. Wirtz, F. Ducastelle, A. Loiseau, and J. Barjon

Phys. Rev. Lett. 131, 206902 (2023) 10.1103/PhysRevLett.131.206902

QUANTUM ESPRESSO: One Further Step toward the Exascale

I. Carnimeo, F. Affinito, S. Baroni, O. Baseggio, L. Bellentani, R. Bertossa, P. D. Delugas, F. Ferrari Ruffino, S. Orlandini, F. Spiga, and P. Giannozzi

J. Chem. Theory Comput. (2023) 10.1021/acs.jctc.3c00249

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

E. B. Linscott, N. Colonna, R. De Genanro, N. L. Nguyen, G. Borghi, and A. Ferretti

J. of Chem. Theory and Computation (2023) 10.1021/acs.jctc.3c00652

Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe2

C. J. Sayers, A. Genco, C. Trovatello, S. Dal Conte, V. O. Khaustov, J. Cervantes-Villanueva, D. Sangalli, A. Molina-Sanchez, C. Coletti, C. Gadermaier, and G. Cerullo

Nano Lett., 23, 20, 9235–9242 (2023) 10.1021/acs.nanolett.3c01936

Heat conductivity from energy-density fluctuations

E. Drigo, M. G. Izzo, and S. Baroni

J. Chem. Phys. 159, 184107 (2023) 10.1063/5.0168732

Strong magnetic proximity effect in van der Waals heterostructures driven by direct hybridization

C. Cardoso, A. T. Costa, A. H. MacDonald, and J. Fernández-Rossier

Phys. Rev. B 108, 184423 (2023) 10.1103/PhysRevB.108.184423

Efficient full frequency GW for metals using a multipole approach for the dielectric screening

Dario A. Leon, Andrea Ferretti, Daniele Varsano, Elisa Molinari, and Claudia Cardoso

Phys. Rev. B 107, 155130 (2023) 10.1103/PhysRevB.107.155130

Quenching of low-energy optical absorption in bilayer C3 N polytypes

M. Zanfrognini, M. Bonacci, F. Paleari, E. Molinari, A. Ruini, A. Ferretti, M. J. Caldas, and D. Varsano

Phys. Rev. Materials 7, 064006 10.1103/PhysRevMaterials.7.064006

Dielectric response and excitations of hydrogenated free-standing graphene

M. G. Betti a, D. Marchiani, A. Tonelli, M. Sbroscia, E. Blundo, M. De Luca, A. Polimeni, R. Frisenda, C. Mariani, S. Jeong, Y. Ito, N. Cavani, R. Biagi, P. N.O. Gillespie, M. A. Hernandez Bertran, M. Bonacci, E. Molinari, V. De Renzi, and D. Prezzi

Carbon Trends, 12, 100274 (2023) 10.1016/j.cartre.2023.100274

Self-interaction and transport of solvated electrons in molten salts

P. Pegolo, S. Baroni, and F. Grasselli

J. Chem. Phys. 159, 094116 (2023) 10.1063/5.0169474

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

P. Delugas, O. Baseggio, I. Timrov, S. Baroni, and T. Gorni

Phys. Rev. B 107, 214452 (2023) 10.1103/PhysRevB.107.214452

First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate

P. Lechifflart, F. Paleari, D. Sangalli, and C. Attaccalite

Phys. Rev. Materials 7, 024006 (2023) 10.1103/PhysRevMaterials.7.024006

From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses

A. Fiorentino and S. Baroni

Phys. Rev. B 107, 054311 (2023) 10.1103/PhysRevB.107.054311

Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential

A. Guandalini, P. D’Amico, A. Ferretti, and D. Varsano

npj Computational Materials 9, 44 (2023) 10.1016/j.cpc.2017.09.007

Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals

I. V. Lebedeva, A. García, E. Artacho, and P. Ordejón

R. Soc. Open Sci. 10: 230063 10.1016/j.cpc.2017.09.007

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, and D. Prezzi

npj Comput Mater 9, 74 (2023) 10.1016/j.cpc.2017.09.007

Intrinsic Dimension Estimation for Discrete Metrics

I. Macocco, A. Glielmo, J. Grilli, and A. Laio

Phys. Rev. Lett. 130, 067401 (2023) 10.1103/PhysRevLett.130.067401

OSSCAR, an open platform for collaborative development of computational tools for education in science

D. Du, T. J. Baird, S. Bonella, and G. Pizzi

Computer Physics Communications, 282, 108546 (2023) 10.1016/j.cpc.2022.108546

2022

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction Open Access

Y. G. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and. A. M. Popov

Computational and Theoretical Chemistry 1214, 113755 (2022) 10.1016/j.comptc.2022.113755

Quasiparticle Self-Consistent GW Study of Simple Metals

C. Friedrich, S. Blügel, and D. Nabok

Nanomaterials 12(20), 3660 (2022) 10.3390/nano12203660

First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe 2

H.-Y. Chen, D. Sangalli, and M. B ernardi

Phys. Rev. Research 4, 043203 (2022) 10.1103/PhysRevResearch.4.043203

Electrical control of spin-polarized topological currents in monolayer WTe2

J. H. Garcia, J. You, M. García-Mota, P. Koval, P. Ordejón, R. Cuadrado, M. J. Verstraete, Z. Zanolli, and S. Roche

Phys. Rev. B 106, L161410 (2022) 10.1103/PhysRevB.106.L161410

Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)

M. Safari, E. Vesselli, S. De Gironcoli, and S. Baroni

Physical Review Materials 6, 11, 115801 (2022) 10.1103/PhysRevMaterials.6.115801

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, and M. Ceriotti

npj Computational Materials 8, 1, 209 (2022) 10.1016/j.cpc.2022.108546

DADApy: Distance-based analysis of data-manifolds in Python

A. Glielmo, I. Macocco, D. Doimo, M. Carli, C. Zeni, R. Wild, M. d’Errico, A. Rodriguez, A. Laio

https://doi.org/10.1016/j.patter.2022.100589 (2022) 10.1016/j.patter.2022.100589

Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics, and Residual Defects

G. Y. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and A. M. Popov

J. Phys. Chem. Lett. 2022, 13, 44, 10326–10330 (2022) 10.1021/acs.jpclett.2c02706

Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method

S. Baroni

Phys. Rev. A 106, 052212 (2022) 10.1103/PhysRevA.106.052212

Topology, Oxidation States, and Charge Transport in Ionic Conductors

P. Pegolo, S. Baroni, and F. Grasselli

Annalen der physik 2200123 (2022) 10.1002/andp.202200123

Tuning the topological band gap of bismuthene with silicon-based substrates

N. Wittemeier, P. Ordejón, and Z. Zanolli

J. Phys. Mater. 5 035002 (2022) 10.1088/2515-7639/ac84ad

SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series

L. Ercole, R. Bertossa, S. Bisacchi, and S. Baroni

Computer Physics Communications 280, 108470 (2022) 10.1016/j.cpc.2022.108470

Surface termination dependence of electronic and optical properties in Ti2CO2 MXene monolayers

Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik

Phys. Rev. Materials 6, 026001 (2022) 10.1103/PhysRevMaterials.6.026001

Exciton-phonon interaction calls for a revision of the “exciton” concept

F. Paleari and A. Marini

Phys. Rev. B 106, 125403 (2022) 10.1103/PhysRevB.106.125403

Bulk and surface electronic structure of Bi4Te3 from GW calculations and photoemission experiments

D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I. Aguilera

Phys. Rev. Materials 6, 034204 (2022) 10.1103/PhysRevMaterials.6.034204

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction

Y. G.Polynskaya, I. V. Lebedeva, A. A.Knizhnik, and A. M.Popov

Computational and Theoretical Chemistry,1214, 113755 (2022) 10.1016/j.comptc.2022.113755

Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles

T. G. Saunderson, J. F. Annett, G. Csire, and M. Gradhand

Phys. Rev. B 105, 014424 (2022) 10.1103/PhysRevB.105.014424

turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

T. Gornia, O. Baseggio, P. Delugas, S. Baroni, and I. Timrov

Computer Physics Communication 280, 108500 (2022) 10.1016/j.cpc.2022.108500

Magnetic properties of coordination clusters with {Mn4} and {Co4} antiferromagnetic cores

S. Achilli, C. Besson, X. He, P. Ordejón, C. Meyer, and Z. Zanolli

Phys. Chem. Chem. Phys., 2022,24, 3780-3787 (2022) 10.1039/D1CP03904K

Unified Green’s function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

T. Chiarotti, N. Marzari, and A. Ferretti

Phys. Rev. Research 4, 013242 (2022)

https://arxiv.org/abs/1705.11191

DOI: 10.1016/j.cpc.2017.09.007

https://linkinghub.elsevier.com/retrieve/pii/S0010465517302941

Phys. Rev. Research 4, 013242 (2022) 10.1103/PhysRevResearch.4.013242

Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann

Front. Mater. 9:851458 (2022) 10.3389/fmats.2022.851458

Merging of superfluid helium nanodroplets with vortices

J. M. Escartín, F. Ancilotto, M. Barranco, and M. Pi

Phys. Rev. B 105, 024511 (2022) 10.1103/PhysRevB.105.024511

Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory

F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, and N. Marzari

Phys. Rev. Lett. 128, 167401 (2022) 10.1103/PhysRevLett.128.167401

Efficient hot-carrier dynamics in near-infrared photocatalytic metals

C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha

Phys. Rev. B 105, 165109 (2022) 10.1103/PhysRevB.105.165109

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S. P. Huber, G. Pizzi, L. Kahle, F. T. Bölle, I. E. Castelli, T. Vegge, F. Hanke, T. Hickel, J. Neugebauer, C. R. C. Rêgo, and W. Wenzel

Advanced Energy Materials 12, 2102638 (2022) 10.1002/aenm.202102638

Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: An ab-initio perspective

A. Marini, E. Perfetto, and G. Stefanucci

Journal of Electron Spectroscopy and Related Phenomena 257, 147189 (2022) 10.1016/j.elspec.2022.147189

Anomalous screening in narrow-gap carbon nanotubes

G. Sesti, D. Varsano, E. Molinari, and M. Rontani

Phys. Rev. B 105, 195404 (2022) 10.1103/PhysRevB.105.195404

Dynamic control of octahedral rotation in perovskites by defect engineering

J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda

Phys. Rev. B 105, 224112 (2022) 10.1103/PhysRevB.105.224112

Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces

D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, and C. Cardoso

Phys. Rev. Materials 6, 064004 (2022) 10.1103/PhysRevMaterials.6.064004

Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms

S. Vacondio, D. Varsano, A. Ruini, and A. Ferretti

J. Chem. Theory Comput. 2022, 18, 6, 3703–3717 (2022) 10.1021/acs.jctc.2c00048

Viscosity in water from first-principles and deep-neural-network simulations

C. Malosso, L. Zhang, R. Car, S. Baroni, and D. Tisi

npj Comput Mater 8, 139 (2022) 10.1038/s41524-022-00830-7

Engineering of metal-MoS2 contacts to overcome Fermi level pinning

P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni

Solid-State Electronics, 194, 108378 (2022) 10.1016/j.sse.2022.108378

Microscopic picture of paraelectric perovskites from structural prototypes

M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, and G. Pizzi

Phys. Rev. Research 4, L012042 (2022) 10.1103/PhysRevResearch.4.L012042

Ranking the information content of distance measures

A. Glielmo, C. Zeni, B. Cheng, G. Csányi, and A. Laio

PNAS Nexus, pgac039 (2022) 10.1093/pnasnexus/pgac039

Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4

B. Guster, M. Pruneda, P. Ordejón, and E. Canadell

Phys. Rev. B 105, 064107 10.1103/PhysRevB.105.064107

Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

P. Pegolo, S. Baroni, and F. Grasselli

npj Comput Mater 8, 24 (2022) 10.1038/s41524-021-00693-4

Exploring the robust extrapolation of high-dimensional machine learning potentials

C. Zeni, A. Anelli, A. Glielmo, and K. Rossi

Phys. Rev. B 105, 165141 (2022) 10.1103/PhysRevB.105.165141

Interference effects in one-dimensional moiré crystals

N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli

Carbon 186, 416-422 (2022) 10.1016/j.carbon.2021.10.028

Evidence for equilibrium exciton condensation in monolayer WTe2

B. Sun, W. Zhao, T. Palomaki, Z. Fei, E. Runburg , P. Malinowski, X. Huang, J. Cenker, Y-T. Cui, J. Chu, X. Xu , S. Ataei, D. Varsano, M. Palummo, E. Molinari, M. Rontani and D. H. Cobden

Nat. Phys. 18, 94–99 (2022) 10.1038/s41567-021-01427-5

Excitonic effects in graphene-like C3N

M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano

Phys. Rev. Materials 6, 034009 (2022) 10.1103/PhysRevMaterials.6.034009

Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene

M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y. Ito, D. Prezzi, M. Bonacci, E. Molinari, and C. Mariani

Nano Lett. 22, 7, 2971–2977 (2022) 10.1021/acs.nanolett.2c00162

Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting

A. Pezo, Z. Zanolli, N. Wittemeier, P. Ordejon, A. Fazzio, S. Roche, and J. H. Garcia

2D Mater. 9 015008 (2022) 10.1088/2053-1583/ac3378

Unraveling Heat Transport and Dissipation in Suspended MoSe2 from Bulk to Monolayer

D. Saleta Reig, S. Varghese, R. Farris, A. Block, J. D. Mehew, O. Hellman, P. Woźniak, M. Sledzinska, A. El Sachat, E. Chávez-Ángel, S. O. Valenzuela, N. F. van Hulst, P. Ordejón, Z. Zanolli, C. M. Sotomayor Torres, M. J. Verstraete, K.-J. Tielrooij

Adv. Mater. 2108352 (2022) 10.1002/adma.202108352

2021

Measuring shared electrons in extended molecular systems: Covalent bonds from plane-wave representation of wave function

G. La Penna, D. Tiana, and P. Giannozzi

Molecules 26, 131, 4044 (2021) 10.3390/molecules26134044

Multiscale modeling strategy to solve fullerene formation mystery

A. M. Popov, I. V. Lebedeva, S. A. Vyrko, and N. A. Poklonski

Fullerenes Nanotubes and Carbon Nanostructures 29, 10, 755 - 7662021 (2021) 10.1080/1536383X.2021.1900124

Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy

R. Lot, L. Martin-Samos, S. De Gironcoli, and A. Hemeryck

16th IEEE Nanotechnology Materials and Devices Conference, NMDC 2021Vancouver proceedings (2021) 10.1109/NMDC50713.2021.9677541

Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3from first principles

J. Pilo, M. Pruneda, and N. C. Bristowe

Electron. Struct. 3 024001 (2021) 10.1088/2516-1075/abe6af

Unsupervised Learning Methods for Molecular Simulation Data

A. Glielmo, B. E. Husic, A. Rodriguez, C. Clementi, F. Noé, and A. Laio

Chem. Rev. 121, 16, 9722–9758 (2021) 10.1021/acs.chemrev.0c01195

Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance

R. Kobayashi, T.P.M. Goumans, N. Ole Carstensen, T. Soini, N. Marzari, I. Timrov, S. Poncé, E. B. Linscott, C. J. Sewell, G. Pizzi, F. Ramirez, and M. Bercx

J. Chem. Educ. 98, 10, 3163–3171 (2021) 10.1021/acs.jchemed.1c00655

QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles

A. Marcolongo, R. Bertossa, D. Tisi, and S. Baroni

Computer Physics Communications 269, 108090 (2021) 10.1016/j.cpc.2021.108090

Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies

D. Nabok, S. Blügel, and C. Friedrich

npj Computational Materials 7, 178 (2021) 10.1038/s41524-021-00649-8

Photoinduced modulation of the excitonic resonance via coupling with coherent phonons in a layered semiconductor

S. Mor, V. Gosetti, A. Molina-Sánchez, D. Sangalli, S. Achilli, V. F. Agekyan, P. Franceschini, C. Giannetti, L. Sangaletti, and S. Pagliara

Phys. Rev. Research 3, 043175 (2021) 10.1103/PhysRevResearch.3.043175

Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)

B. Nyári, A. Lászlóffy, L. Szunyogh, G. Csire, K. Park, and B. Ujfalussy

Phys. Rev. B 104, 235426 (2021) 10.1103/PhysRevB.104.235426

Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity

W. Dawson, A. Degomme, M. Stella, T. Nakajima, L. E. Ratcliff, and L. Genovese

WIREs Computational Molecular Science 12, 3 (2021) 10.1002/wcms.1574

Heat transport in liquid water from first-principles and deep-neural-network simulations

D. Tisi, L. Zhang, R. Bertossa, H. Wang, R. Car, and S. Baroni

Phys. Rev. B 104, 224202 (2021) 10.1103/physrevb.104.224202

At SC21, Experts Ask: Can Fast HPC Be Green?

D. Cesarini (CINECA)

HPCWire article

Invariance principles in the theory and computation of transport coefficients

F. Grasselli and S. Baroni

Eur. Phys. J. B 94, 160 (2021) 10.1140/epjb/s10051-021-00152-5

Common workflows for computing material properties using different quantum engines

S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, and G. Pizzi

npj Comput Mater 7, 136 (2021) 10.1038/s41524-021-00594-6

Electronic-structure methods for materials design

N. Marzari, A. Ferretti, and C. Wolverton

Nat. Mater. 20, 736–749 (2021) 10.1038/s41563-021-01013-3

Coexistence of vortex arrays and surface capillary waves in spinning prolate superfluid He 4 nanodroplets

M. Pi, J. M. Escartín, F. Ancilotto, and M. Barranco

Physical Review B - Condensed Matter 104(9): 094509 (2021) 10.1103/PhysRevB.104.094509

Thermal and Tidal Evolution of Uranus with a Growing Frozen Core

L. Stixrude, S. Baroni, and F. Grasselli

Planet. Sci. J. 2 222 (2021) 10.3847/PSJ/ac2a47

Validity of the on-site spin-orbit coupling approximation

R. Cuadrado, R. Robles, A. García, M. Pruneda, P. Ordejón, J. Ferrer, and Jorge I. Cerdá

Phys. Rev. B 104, 195104 (2021) 10.1103/PhysRevB.104.195104

Data-driven simulation and characterisation of gold nanoparticle melting

C. Zeni, K. Rossi, T. Pavloudis, J. Kioseoglou, S. de Gironcoli, R. E. Palmer, and F. Baletto

Nat Commun 12, 6056 (2021) 10.1038/s41467-021-26199-7

Compact atomic descriptors enable accurate predictions via linear models

C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli

J. Chem. Phys. 154, 224112 (2021) 10.1016/j.cpc.2017.09.007

Spinorial formulation of the GW -BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides

M. Marsili, A. Molina-Sánchez, M. Palummo, D. Sangalli, and A. Marini

Phys. Rev. B 103, 155152 (2021) 10.1103/PhysRevB.103.155152

Localized electronic vacancy level and its effect on the properties of doped manganites

D. Juan, M. Pruneda, and V. Ferrari

Scientific Reports 11, 6706 (2021) 10.1038/s41598-021-85945-5

Evidence of ideal excitonic insulator in bulk MoS2under pressure

S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani

PNAS 118 (13) e2010110118 (2021) 10.1073/pnas.2010110118

Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer

A. S. Minkin, I. V. Lebedeva, A. M. Popov, and A. A. Knizhnik

Phys. Rev. B 104, 075444 (2021) 10.1103/PhysRevB.104.075444

Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach

D. Sangalli

Phys. Rev. Materials 5, 083803 (2021) 10.1016/j.cpc.2017.09.007

Shear and Breathing Modes of Layered Materials

G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini

ACS Nano 15, 8, 12509–12534 (2021) 10.1021/acsnano.0c10672

Multiple exciton generation in isolated and interacting silicon nanocrystals

I. Marri and S. Ossicini

Nanoscale 13, 12119-12142 (2021) 10.1039/D1NR01747K

OPTIMADE, an API for exchanging materials data

C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, A. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, Suleyman;, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang

Sci Data 8, 217 (2021) 0.1038/s41597-021-00974-z

Frequency dependence in GW made simple using a multipole approximation

D.A. Leon, C. Cardoso, T. Chiarotti, D. Varsano, E. Molinari, and A. Ferretti

Phys. Rev. B 104, 115157 (2021) 10.1103/physrevb.104.115157

Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics

F. Pressacco, D. Sangalli, V. Uhlíř, D. Kutnyakhov, J. A. Arregi, S. Y. Agustsson, G. Brenner, H. Redlin, M. Heber, D. Vasilyev, J. Demsar, G. Schönhense, M. Gatti, A. Marini, W. Wurth, and F. Sirotti

Nat Commun 12, 5088 (2021) 10.1038/s41467-021-25347-3

Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3 and monoclinic-TaS3

B. Guster, M. Pruneda, P. Ordejón, E. Canadell, and J.-P. Pouget

J. Phys Cond Mat 33, 48 (2021) 10.1088/1361-648X/ac238a

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

E. S. Penev, N. Marzari, and B. I. Yakobson

ACS Nano 2021, 15, 4, 5959–5976 (2021) 10.1021/acsnano.0c10504

A systematic approach to generating accurate neural network potentials: the case of carbon

Y. Shaidu, E. Kucukbenli, R. Lot, F. Pellegrini, E. Kaxiras, and S. de Gironcoli

npj Computational Materials 7, 52 (2021) 10.1038/s41524-021-00508-6

Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure

C. Cardoso, G. Avvisati, P. Gargiani, M. Sbroscia, M. S. Jagadeesh, C. Mariani, D. A. Leon, D. Varsano, A. Ferretti, and M. G. Betti

Phys. Rev. Materials 5, 014405 (2021) 10.1103/PhysRevMaterials.5.014405

Optical Signatures of Defect Centres in Transition Metal Dichalcogenide Monolayers

P. M. M. C. de Melo, Z. Zanolli, and M. J. Verstraete

Advanced Quantum Technologies (2021) 10.1002/qute.202000118

Narrowing of d bands of FeCo layers intercalated under graphene

D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D. A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M. G. Betti

Appl. Phys. Lett. 118, 121602 (2021) 10.1063/5.0047266

Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors

V. Smejkal, F. Libisch, A. Molina-Sanchez, L. Wirtz, and A. Marini

ACS Nano 15, 1, 1179–1185 (2021) 10.1021/acsnano.0c08173

Solution to the Modified Helmholtz Equation for Arbitrary Periodic Charge Densities

M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel

Front. Phys. 8:618142 (2021) 10.3389/fphy.2020.618142

AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows

A. V. Yakutovich, K. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, and C. A. Pignedoli

Computational Materials Science 188, 110165 (2021) 10.1016/j.commatsci.2020.110165

2020

Empty electron states in cobalt-intercalated graphene

A. Calloni, G. Bussetti, G. Avvisati, M. S. Jagadeesh, D. Pacilè, A. Ferretti, D. Varsano, C. Cardoso, L. Duò, F. Ciccacci, and M. G. Betti

J. Chem. Phys. 153, 214703 (2020) 10.1063/5.0021814

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

L. E. Ratcliff, W. Dawson, G. Fisicaro, D. Caliste, S. Mohr, A. Degomme, B. Videau, V. Cristiglio, M. Stella, M. D’Alessandro, S. Goedecker, T. Nakajima, T. Deutsch, and L. Genovese

J. Chem. Phys. 152, 194110 (2020) 10.1063/5.0004792

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese

J. Chem. Theory Comput. 2020, 16, 5, 2952–2964 10.1021/acs.jctc.9b01152

Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase

S. Ossicini, I.Marri, M. Amato, M. Palummo, E. Canadell, and R. Rurali

Faraday Discuss. 222, 217 (2020) 10.1039/C9FD00085B

Fermi surface electron–hole instability of the (TMTSF)2PF6 Bechgaard salt revealed by the first-principles Lindhard response function

B. Guster, A. Pruneda, P. Ordejón, E. Canadell, J. P. Pouget

J. Physics: Condensed Matter 32, 34 (2020) 10.1088/1361-648X/ab8522

Proximity effect in a superconductor–topological insulator heterostructure based on first principles

K. Park , G. Csire, and B. Ujfalussy

Phys. Rev. B 102, 134504 (2020) 10.1103/PhysRevB.102.134504

Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface

G. Chen, A. Mascaraque, H. Jia, B. Zimmermann, M.C. Robertson, R. Lo Conte, M. Hoffmann, M. A. González Barrio, H. Ding, R. Wiesendanger, E. G. Michel, S. Blügel, A.s K. Schmid, and K. Liu

Science Advances 6, 33 (2020) 10.1126/sciadv.aba4924

Anion ordering transition and Fermi surface electron–hole instabilities in the (TMTSF)2ClO4 and (TMTSF)2NO3 Bechgaard salts analyzed through the first-principles Lindhard response function

B. Guster, M. Pruneda, P. Ordejón, E. Canadell, and J. P. Pouget

J. Phys. Condens. Matter 33 085705 (2020) 10.1088/1361-648x/abc406

Gauge optimization of time series for thermal-transport simulations

A. Marcolongo, L. Ercole, and S. Baroni

J. Chem. Theory Comput. 16, 5, 3352–3362 (2020) 10.1021/acs.jctc.9b01174

Wannier90 as a community code: new features and applications

G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, J. M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S. S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A. A. Mostofi, and J. R. Yates

J. Phys. Cond. Matt. 32, 165902 (2020) 10.1088/1361-648X/ab51ff

Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application

M. G. Pala, P. Giannozzi, and D. Esseni

Phys. Rev. B 102, 045410 (2020) 10.1103/PhysRevB.102.045410

Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications

D. Cesarini, A. Bartolini, A. Borghesi, C. Cavazzoni, M. Luisier and L. Benini

IEEE Transactions on Parallel and Distributed Systems, vol. 31, no. 11, pp. 2696-2709 (2020) 10.1109/TPDS.2020.3000418

Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers

H. Jia, B. Zimmermann, M. Hoffmann, M. Sallermann, G. Bihlmayer, and S. Blügel

Phys. Rev. Materials 4, 094407 (2020) 10.1103/PhysRevMaterials.4.094407

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

M. Uhrin, S. P. Huber, J. Yu, N. Marzari, and G.Pizzi

Computational Materials Science 187, 110086 (2020) 10.1016/j.commatsci.2020.110086

Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel

Phys. Rev. B 102, 195138 (2020) 10.1103/PhysRevB.102.195138

Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization

M. D’Alessandro and D. Sangalli

Phys. Rev. B 102, 104437 (2020) 10.1103/PhysRevB.102.104437

Oxidation states, Thouless’ pumps, and anomalous transport in non-stoichiometric ionic conductors

P. Pegolo, F. Grasselli, and S. Baroni

Phys. Rev. X 10, 041031 (2020) 10.1103/PhysRevX.10.041031

Electrosorption at metal surfaces from first principles

N. G. Hörmann, N. Marzari, and K. Reuter

npj Computational Materials 6, 136 (2020) 10.1038/s41524-020-00394-4

Real-space multiple scattering theory for superconductors with impurities

T. G. Saunderson, Z. Győrgypál, J. F. Annett, G. Csire, B. Újfalussy, and M. Gradhand

Physical Review B 102, 245106 (2020) 10.1103/PhysRevB.102.245106

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso

Physical Review B 102, 035156 (2020) 10.1103/PhysRevB.102.035156

Self-consistent screening enhances stability of the nonequilibrium excitonic insulator phase

E. Perfetto, A. Marini, G. Stefanucci

Phys. Rev. B 102, 085203 (2020) 10.1103/PhysRevB.102.085203

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

M. Palummo, D. Varsano, E. Berríos, K. Yamashita and G. Giorgi

Energies 13, 3516 (2020) 10.3390/en13143516

Magneto-optical response of chromium trihalide monolayers: chemical trends

A. Molina-Sánchez, G. Catarina, D. Sangalli, and J. Fernández-Rossier

J. Mater. Chem. C, 2020,8, 8856-8863 (2020) 10.1039/D0TC01322F

Optical Properties of Lead-Free Double Perovskites by Ab Initio Excited-State Methods

M. Palummo, E. Berrios, D. Varsano, and G. Giorgi

ACS Energy Lett. 2020, 5, 2, 457–463 (2020) 10.1021/acsenergylett.9b02593

Heat and charge transport in H2O at ice-giant conditions from ab initio MD simulations

F. Grasselli, L. Stixrude, and S. Baroni

Nat Commun 11, 3605 (2020) 10.1038/s41467-020-17275-5

Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures

I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini

Phys. Chem. Chem. Phys. 22, 25593-25605 (2020) 10.1039/D0CP04013D

Exciton-Phonon Interaction and Relaxation Times from First Principles

H. Chen, D. Sangalli, M. Bernardi

Phys. Rev. Lett. 125, 107401 (2020) 10.1103/PhysRevLett.125.107401

Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy

N. Cavani, M. De Corato, A. Ruini, D. Prezzi, E. Molinari, A. Lodi Rizzini, A. Rosi, R. Biagi, V. Corradini, X.-Y. Wang, X. Feng, A. Narita, K. Muellen, and V. De Renzi

Nanoscale 12, 19681-19688 (2020) 10.1039/D0NR05763K

The CECAM electronic structure library and the modular software development paradigm

M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. Garcia, V. M. Garcia-Suarez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O’Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, and V. Wen-zhe Yu

J. Chem. Phys. 153, 024117 (2020) 10.1063/5.0012901

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, and G. Pizzi

Scientific Data 7, 300 (2020) 10.1038/s41597-020-00638-4

Materials Cloud, a platform for open computational science

L. Talirz, .l Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T.C. Schulthess, B. Smit, G. Pizzi, and N. Marzari

Scientific Data 7, 299 (2020) 10.1038/s41597-020-00637-5

Siesta: Recent Developments and Applications

A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J. I. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V. M. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. G. Mayo, S. Mohr, P. Ordejón, A. Postnikov, M. Pruneda, R. Robles, D. Sánchez-Portal, J. M. Soler, R. Ullah, V. Yu, and J. Junquera

The Journal of Chemical Physics 152, 204108 (2020) 10.1063/5.0005077

ELSI — An open infrastructure for electronic structure solvers

V. Wen-zhe Yu, C. Campos, W. Dawson, A. García, V. Havu, B. Hourahine, W. P Huhn, M. Jacquelin, W. Jia, M. Keçeli, R. Laasner, Y. Li, Lin Lin, J. Lu, J. Moussa, J. E Roman, Á. Vázquez-Mayagoitia, C. Yang, V. Blum

Comp. Phys. Comm. Vol, 107459 (2020) 10.1016/j.cpc.2020.107459

Observation of an Excitonic Mott Transition through Ultrafast Core-cum-Conduction Photoemission Spectroscopy

M. Dendzik, R. P. Xian, E. Perfetto, D. Sangalli, D. Kutnyakhov, S. Dong, S. Beaulieu, T. Pincelli, F. Pressacco, D. Curcio, S. Y. Agustsson, M. Heber, J. Hauer, W. Wurth, G. Brenner, Y. Acremann, P. Hofmann, M. Wolf, A. Marini, G. Stefanucci, L. Rettig, and R. Ernstorfer

Phys. Rev. Lett. 125, 096401 (2020) 10.1103/PhysRevLett.125.096401

CP2K: An electronic structure and molecular dynamics software package – Quickstep: Efficient and accurate electronic structure calculations

T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. Hossein Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, and J. Hutter

J. Chem. Phys. 152, 194103 (2020) 10.1063/5.0007045@jcp.2020.ESS2020.issue-1

Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3

A. Marrazzo, N. Marzari, and M. Gibertini

Phys. Rev. Research 2, 012063 (2020) 10.1103/PhysRevResearch.2.012063

Designing a bioremediator: mechanistic models guide cellular and molecular specialization

M. Zaccaria, W. Dawson, V. Cristiglio, M. Reverberi, L. E. Ratcliff, T. Nakajima, L. Genovese, and B. Momeni

Science Direct, Volume 62, 98-105 (2020) 10.1016/j.copbio.2019.09.006

Intrinsic edge excitons in two-dimensional MoS2

P. D’Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, and Elisa Molinari

Phys. Rev. B 101, 161410 (2020) 10.1103/PhysRevB.101.161410

Quantum ESPRESSO towards the exascale

P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, and S. Baroni

Journal of Chemical Physics 152, 154105 (2020) 0.1063/5.0005082

Reproducibility in G0W0 calculations for solids

T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F. H. da Jornada, M. J. van Setten, O. K.Orhan, D. D. O’Regan, A. Canning, A. Ferretti, A. Marini, G. M. Rignanese, J. Deslippe, S. G.Louie, and J. B.Neaton

Computer Physics Communications 255, 107242 (2020) 10.1016/j.cpc.2020.107242

Automated high-throughput Wannierisation

V. Vitale, G. Pizzi, A. Marrazzo, J. Yates, N. Marzari, and A. Mostofi

npj Comput Mater 6, 66 (2020) 10.1038/s41524-020-0312-y

Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

H. Jia, B. Zimmermann, G. Michalicek, G. Bihlmayer, and S. Blügel

Phys. Rev. Materials 4, 024405 (2020) 10.1103/PhysRevMaterials.4.024405

M. Hosseini, D. E. P. Vanpoucke, P. Giannozzi, M. Berahmanf, and N. Hadipour

RSC ADVANCES, 10, 4786–4794 (2020) 10.1039/c9ra09196c

A monolayer transition metal dichalcogenide as a topological excitonic insulator

D. Varsano, M. Palummo, E. Molinari, and M. Rontani

Nature Nanotechnology 15, 367–372 (2020) 10.1038/s41565-020-0650-4

2019

Multiwavelength Raman spectroscopy of ultranarrow nanoribbons made by solution-mediated bottom-up approach

D. Rizzo, D. Prezzi, A. Ruini, V. Nagyte, A. Keerthi, A. Narita, U. Beser, F. Xu, Y. Mai, X. Feng, K. Müllen, E.Molinari, and C. Casiraghi

Phys. Rev. B 100, 045406 (2019) 10.1103/PhysRevB.100.045406

Koopmans compliance: a functional theory for spectral properties

A. Ferretti, N. Colonna, N. Nguyen, and N. Marzari

APS March Meeting 2019, abstract id.S18.009

Pump-driven normal-to-excitonic insulator transition: Josephson oscillations and signatures of BEC-BCS crossover in time-resolved ARPES

E. Perfetto, D. Sangalli, A. Marini, and G. Stefanucci

Phys. Rev. Materials 3, 124601 (2019) 10.1103/PhysRevMaterials.3.124601

Insights from Optimized Codes on Cineca’s Marconi

interview by C. Cavazzoni and A. Ferretti

HPC Wire 15/02/2019

Open Science Platform for Materials Science: AiiDA and the Materials Cloud

invited talk by G. Pizzi

Open Science Days 2019 (2019)

DFT study of graphene doping due to metal contacts

P. Khakbaz , F. Driussi , A. Gambi , P. Giannozzi , S. Venica, D. Esseni, A. Gahoi, S. Kataria, and M.C. Lemme

International Conference on Simulation of Semiconductor Processes and Devices - SISPAD (2019) 10.1109/SISPAD.2019.8870456

Improved understanding of metal–graphene contacts

F. Driussi, S. Venica, A. Gahoi, A. Gambi, P. Giannozzi, S. Kataria, M.C. Lemme, P. Palestri, and D. Esseni

Microelectronic Engineering 216, 111035 (2019) 10.1016/j.mee.2019.111035

Materials Informatics: Overview

N. Marzari

Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2019), 1–7 10.1007/978-3-319-42913-7_92-1

Transferable Machine-Learning Model of the Electron Density

A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, and M. Ceriotti

ACS Cent. Sci., 5 (1), 57–64 (2019) 10.1021/acscentsci.8b00551

Valley-engineering mobilities in 2D materials

T. Sohier, M. Gibertini, D. Campi, G. Pizzi, and N. Marzari

Nano Lett. 19, 3723−3729 (2019) 10.1021/acs.nanolett.9b00865

Spin States Protected from Intrinsic Electron–Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe2

M. Ersfeld, F. Volmer, P. M. M. C. de Melo, R. de Winter, M. Heithoff, Z. Zanolli, C. Stampfer, M. J. Verstraete, and B. Beschoten

Nano Lett. 19, 6, 4083-4090 (2019) 10.1021/acs.nanolett.9b01485

Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations

R. Cuadrado and M. Pruneda

Nanomaterials 9, 12, 1764 (2019) 10.3390/nano9121764

Equipartition of Energy Defines the Size− Thickness Relationship in Liquid-Exfoliated Nanosheets

C. Backes, D. Campi, B. M. Szydłowska, K. Synnatschke, E. Ojala, F. Rashvand, A. Harvey, A. Griffin, Z. Sofer, N. Marzari, J. N. Coleman, and D. D. O’Regan

ACS Nano 13, 6, 7050–7061 (2019) 10.1021/acsnano.9b02234

Coexistence of Elastic Modulations in the Charge Density Wave State of 2H-NbSe2

B. Guster, C. Rubio Verdú, R. Robles, J. Zaldívar, P. Dreher, J. M. Alonso Pruneda, J. A. Silva Guillén, C. Deung-Jang, J. I. Pascual, M. M. Ugeda, P. Ordejón, and E. Canadell

Nano Lett. 19, 5, 3027-3032 (2019) 10.1021/acs.nanolett.9b00268

Fast hybrid density-functional computations using plane-wave basis sets

I. Carnimeo, S. Baroni, and P. Giannozzi

Electron. Struct. 1, 015009 (2019) 10.1088/2516-1075/aaf7d4

Prediction of Time-to-Solution in Material Science Simulations Using Deep Learning

F. Pittino, P. Bonfà, A. Bartolini, F. Affinito, L. Benini, and C. Cavazzoni

PASC19 proceedings, article n.10 (2019) 10.1145/3324989.3325720

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

L. Isaeva, G. Barbalinardo, D. Donadio, and S. Baroni

Nature Communications 10, 3853 (2019) 10.1038/s41467-019-11572-4

Many-body perturbation theory calculations using the yambo code

D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, G. Prandini, P. Bonfà, M. O. Atambo, F. Affinito, M. Palummo, A. Molina-Sánchez, C. Hogan, M. Grüning, D. Varsano and A. Marini

https://arxiv.org/abs/1705.11191

DOI: 10.1016/j.cpc.2017.09.007

https://linkinghub.elsevier.com/retrieve/pii/S0010465517302941

Journal of Physics: Condensed Matter 31, 32 (2019) 10.1088/1361-648X/ab15d0

Electronic and optical properties of doped TiO2 by many-body perturbation theory

M. O. Atambo, D. Varsano, A. Ferretti, S. S. Ataei, M. J. Caldas, E. Molinari, and A. Selloni

Phys. Rev. Materials 3, 4 (2019) 10.1103/PhysRevMaterials.3.045401

Evidence for the weak coupling scenario of the Peierls transition in the blue bronze

B. Guster, M. Pruneda, P. Ordejón, E. Canadell, and J. P. Pouget

Phys. Rev. Materials 3, 5 (2019) 10.1103/PhysRevMaterials.3.055001

Software for quantum simulations of tomorrow

P. Giannozzi

Il Nuovo Saggiatore 35, 5-6, 34-38 (2019)

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

N. G. Hoermann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, and N. Marzari

npj Computational Materials 5, 100 (2019) 10.1038/s41524-019-0238-4

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

R. Bertossa, F. Grasselli, L. Ercole, and S. Baroni

Phys. Rev. Lett. 122, 255901 (2019) 10.1103/PhysRevLett.122.255901

Topological quantization and gauge invariance of charge transport in liquid insulators

F. Grasselli and S. Baroni

Nature Physics volume 15, pages 967–972 (2019) 10.1038/s41567-019-0562-0

2018

Bandgap Engineering of Graphene Nanoribbons by Control over Structural Distortion

Y. Hu, P. Xie, M. De Corato, A. Ruini, S. Zhao, F. Meggendorfer, L. Arnt Straas, L. Rondin, P. Simon, J. Li, J. J. Finley, M. R. Hansen, J.-S. Lauret, ́ E. Molinari, X. Feng, J. V. Barth, C.-A. Palma, D. Prezzi, K. Müllen, and A. Narita

J. Am. Chem. Soc. 140, 25, 7803–7809 (2018) 10.1021/jacs.8b02209

Spin dynamics from time-dependent density functional perturbation theory

T. Gorni, I. Timrov, and S. Baroni

Eur. Phys. J. B 91, 249 (2018) 10.1140/epjb/e2018-90247-9

Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath

G. Pizzi, A. Togo, and B. Kozinsky

MRS Bulletin 43, 696 (2018) 10.1557/mrs.2018.203

Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud

G. Pizzi

Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–24 10.1007/978-3-319-42913-7_64-1

Hybrid quantum anomalous Hall effect at graphene-oxide interfaces

Z. Zanolli, C. Niu, G. Bihlmayer, Y. Mokrousov, P. Mavropoulos, M. J. Verstraete, and S. Blügel

Phys. Rev. B 98, 155404 (2018) 10.1103/PhysRevB.00.005400, 5/10/2018

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

G.T. Feliciano, C.Sanz-Navarro, M.D. Coutinho-Neto, P. Ordejon, R.H. Scheicher, A.R. Rocha

Journal of Physical Chemistry B, 2018, 122, 485. 10.1021/acs.jpcb.7b03475

Charge Separation in Donor–C60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations

E. Viñas Boström, A. Mikkelsen, C. Verdozzi, E. Perfetto, G. Stefanucci

Nano Letters, 2018, 18 (2), pp 785–792. 10.1021/acs.nanolett.7b03995

Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides

H. Y. Chen, M. Palummo, D. Sangalli, M. Bernardi

Nano Letters, 2018, 18, pp 3839-3843. 10.1021/acs.nanolett.8b01114

Spin Proximity Effects in Graphene/Topological Insulator Heterostructures

K. Song, D. Soriano, A. W. Cummings, R. Robles, P. Ordejón, S. Roche

Nano Letters, 2018, 18, 2033. 10.1021/acs.nanolett.7b05482

Spin-Crossover in an Exfoliated 2D Coordination Polymer and Its Implementation in Thermochromic Films

S. Suárez-García, N. N. Adarsh, G. Molnár, A. Bousseksou, Y. Garcia, M. M. Dîrtu, J. Saiz-Poseu, R. Robles, P. Ordejón, D. Ruiz-Molina

ACS Applied Nano Materials, 2018, 1, 2662. 10.1021/acsanm.8b00341

Mechanisms behind the enhancement of thermal properties of graphene nanofluids

M.R. Rodriguez-Laguna, A. Castro-Alvarez, M. Sledzinska, J. Maire, F. Costanzo, B. Ensing, M. Pruneda, P. Ordejon, C.M.Sotomayor Torres, P. Gomez-Romero, E. Chavez-Angel.

Nanoscale, 2018, 10, 15402-15409. 10.1039/c8nr02762

First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density

B. Guster, E. Canadell, M. Pruneda, P. Ordejón

2D MATERIALS, 2018, 5, 025024. 10.1088/2053-1583/aab568

Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes

F. Covito, E. Perfetto, A. Rubio, G. Stefanucci

Physical Review A, 2018, 97, 061401(R). 10.1103/PhysRevA.97.061401

Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green’s functions

M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi

Physical Review B, 2018, 98, 041405(R). 10.1103/PhysRevB.98.041405

Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability

G. Avvisati, P. Mondelli, P. Gargiani, C. Cardoso, D. Varsano, A. Ferretti, M.G. Betti

Nano Letters, 2018, 18, pp 2268-2273. 10.1021/acs.nanolett.7b04836

An ab-initio approach to describe coherent and non-coherent exciton dynamics

D. Sangalli, E. Perfetto, G. Stefanucci, A. Marini

European Physical Journal B, 2018, 91, 172. 10.1140/epjb/e2018-90126-5

The PSML format and library for norm-conserving pseudopotential data curation and interoperability

A. García, M. J. Verstraete, Y. Pouillon, J. Junquera

Computer Physics Communications, 2018, 227, pp 51-71. 10.1016/j.cpc.2018.02.011

Koopmans-compliant functionals for extended system: band gaps of semiconductors and insulators

N.-L. Nguyen, N. Colonna, A. Ferretti, N. Marzari

Physical Review X, 2018, 8, 2, 021051. 10.1103/PhysRevX.8.021051

Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation

A. Urru, A. Dal Corso

Surface Science, 2018, 671, pp 17-26. 10.1016/j.susc.2018.01.006

Ultrafast Charge Migration in XUV Photoexcited Phenylalanine: A First-Principles Study Based on Real-Time Nonequilibrium Green’s Functions

E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci

Journal of Physical Chemistry Letters, 2018, 9 (6), pp 1353–1358. 10.1021/acs.jpclett.8b00025

Bright Electroluminescence from Single Graphene Nanoribbon Junctions

M. C. Chong, N. Afshar-Imani, F. Scheurer, C. Cardoso, A. Ferretti, D. Prezzi, G. Schull

Nano Letters, 2018, 18 (1), pp 175–181. 10.1021/acs.nanolett.7b03797

Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.

A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari

Physical Review Letters, 2018, 120, 117701 10.1103/PhysRevLett.120.117701

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari

Nature Nanotechnology, 2018, 13, 246–252. 10.1038/s41565-017-0035-5

Breathing bands due to molecular order in CH3NH3PbI3

M. Wierzbowska, J. J. Meléndez, D. Varsano

Computational Materials Science, 2018, 142, 361-371. 10.1016/j.commatsci.2017.10.039

Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands

M. Brotons-Gisbert, A. Segura, R. Robles, E. Canadell, P. Ordejón, J. F. Sánchez-Royo

Physical Review Materials, 2018, 2, 054602 10.1103/PhysRevMaterials.2.054602

Linear scaling DFT calculations for large tungsten systems using an optimized local basis.

S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, L. Genovese

Nuclear Materials and Energy, 2018. 10.1016/j.nme.2018.01.002

Quantum Crystallography: Current Developments and Future Perspectives

A. Genoni, L. Bučinský, N. Claiser, J. Contreras‐García, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.‐M. Gillet, D. Jayatilaka, P. Macchi, A. Ø. Madsen, L. Massa, C. F. Matta, K. M. Merz Jr., P. N. H. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky

Chemistry – A European Journal, 2018, 24, pp 10881-10905 10.1002/chem.201705952

Bonds, lone pairs, and shells probed by means of on-top dynamical correlations.

S. Pittalis, D. Varsano, A. Delgado, C. A. Rozzi

European Physical Journal B, 2018, 91, p 187 10.1140/epjb/e2018-90143-4

Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory

U. Alekseeva, G. Michalicek, D. Wortmann, S. Blügel

In: Aldinucci M., Padovani L., Torquati M. (eds) Euro-Par 2018: Parallel Processing. Euro-Par 2018.

Lecture Notes in Computer Science, 2018, 11014. 10.1007/978-3-319-96983-1_52

A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices

M. Lass, S. Mohr, H. Wiebeler, R. D. Kuhne, C. Plessl,

Conference Proceedings PASC18, 2018 10.1145/3218176.3218231

First-principle investigations of carrier multiplication in Si nanocrystals: A short review

I. Marri and S. Ossicini

AIP Conference Proceedings, 2018,1990, 020002. 10.1063/1.5047756

Precision and efficiency in solid-state pseudopotential calculations

G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari

npj Computational Materials 4, 71 (2018) 10.1038/s41524-018-0127-2

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

V. Wen-zheYua, F. Corsetti, A. García, W. P.Huhn, M. Jacquelin, W. Jia, B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, Á. Vázquez-Mayagoitia, C. Yang, H. Yang, V. Blum

Computer Physics Communications, 2018, 222, pp 267-285. 10.1016/j.cpc.2017.09.007

2017

Role of Quantum-confinement in Anatase nanosheets

D. Varsano, G. Giorgi, K Yamashita, M. Palummo

J. Phys. Chem. Lett., 2017, 8. 10.1021/acs.jpclett.7b01717

Theoretical S1 ← S0 absorption energies of the anionic forms of oxyluciferin by Variational Monte Carlo and Many Body Green’s Function Theory

E. Coccia, D. Varsano, L. Guidoni

Chem. Theory Comput., 2017, 13, 4357. 10.1021/acs.jctc.7b00505

First Principle Studies of B and P Doped Si Nanocrystals

I. Marri, E. Degoli, S. Ossicini

Physica Status Solidi A, 2017, 215, 3. 10.1002/pssa.201700414

Doped and codoped silicon nanocrystals: The role of surfaces and interfaces

I. Marri, E. Degoli, S. Ossicini

Progress in Surface Science, 2017, 92, 4, pp 375-408 10.1016/j.progsurf.2017.07.003

Thermal and transport properties of pristine single-layer hexagonal boron nitride: A first principle investigation

S. Illera, M. Pruneda, L. Colombo, P. Ordejón

Physical Review Materials, 2017, 1, 044006 10.1103/PhysRevMaterials.1.044006

Growth of Twin-Free and Low-Doped Topological Insulators on BaF2(111)

F. Bonell, M.G. Cuxart, K. Song, R. Robles, P. Ordejón, S. Roche, A. Mugarza, S. O. Valenzuela

Crystal Growth & Design, 2017, 17, 4655 10.1021/acs.cgd.7b00525

Voltage-Induced Coercivity Reduction in Nanoporous Alloy Films: A Boost toward Energy-Efficient Magnetic Actuation

A. Quintana, J. Zhang, E. Isarain-Chávez, E. Menéndez, R. Cuadrado, R. Robles, M. D. Baró, M. Guerrero, S. Pané, B. J. Nelson, C. M. Müller, P. Ordejón, J. Nogués, E. Pellicer, J. Sort

Advanced Functional Materials, 2017, 27, 1701904 10.1002/adfm.201701904

Performance Analysis and Optimization of the FFTXlib on the Intel Knights Landing Architecture

M. Wagner, V. López, J. Morillo, C. Cavazzoni, F. Affinito, J. Giménez, J. Labarta

46th International Conference on Parallel Processing Workshops (ICPPW), 2017. 10.1109/ICPPW.2017.44

Carbon nanotubes as excitonic insulators

D. Varsano, S. Sorella, D. Sangalli, M. Barborini, S. Corni, E. Molinari, M. Rontani

Nature Communications, 2017, 8 1461. 10.1038/s41467-017-01660-8

Advanced capabilities for materials modelling with QuantumESPRESSO

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli,P. Delugas, R. A. DiStasio Jr, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj,E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen,A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni

J. Physics: Condensed Matter, 2017, 29 (46), 465901-465931. 10.1088/1361-648X/aa8f79

A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD

A. Merkys, N. Mounet, A. Cepellotti, N. Marzari, S. Gražulis, G. Pizzi

Journal of Cheminformatics, 2017, 9. 10.1186/s13321-017-0242-y

FePc adsorption on the moire superstructure of graphene intercalated with a Co layer

G. Avvisati, S. Lisi, P. Gargiani, A. Della Pia, O. De Luca, D. Pacile’, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, M.G. Betti

J. Phys. Chem. C, 2017, 121 (3), 1639-1647. 10.1021/acs.jpcc.6b09875

Many-body correlations and coupling in benzene-dithiol junctions

T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese

Phys. Rev.B, 2017, 95, 115137. 10.1103/PhysRevB.95.115137

Accurate thermal conductivities from optimally short molecular dynamics simulations

L. Ercole, A. Marcolongo, S. Baroni

Scientific Reports, 2017, 7, 15835, 10.1038/s41598-017-15843-2

Graphene-based synthetic antiferromagnets and ferrimagnets

P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares

Nature Communications, 2017, 8, 699. 10.1038/s41467-017-00825-9

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

S. Mohr, M. Masella, L. E. Ratcliff, L. Genovese

Journal of Chemical Theory and Computation, 2017, 13 (9), pp 4079–4088. 10.1021/acs.jctc.7b00291

How To Identify Plasmons from the Optical Response of Nanostructures

R. Zhang, L. Bursi, J. D. Cox, Y. Cui, C. M. Krauter, A. Alabastri, A. Manjavacas, A. Calzolari, S. Corni, E. Molinari, E. A. Carter, F. J. García de Abajo, H. Zhang, P. Nordlander

ACS Nano, 2017, 11 (7), pp 7321–7335. 10.1021/acsnano.7b03421

A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems

J. Romero, E. Phillips, G. Ruetsch, M. Fatica, F. Spiga, P. Giannozzi

In: High Performance Computing Systems. Performance Modeling, Benchmarking, and Simulation. PMBS 2017. Lecture Notes in Computer Science, 2017, 10724. 10.1007/978-3-319-72971-8_4

Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi‐harmonic approximation

M. Palumbo, A. Dal Corso

Physica Status Solidi b, 2017, 254 (9). 10.1002/pssb.201700101

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters

V. Obersteiner, G. Huhs, N. Papior, E. Zojer

Nano Letters, 2017, 17 (12), pp 7350–7357. 10.1021/acs.nanolett.7b03066

Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta

N. Papior, N. Lorente, T. Frederiksen, A. García, M. Brandbyge

Computer Physics Communications, 2017, 212, pp. 8-24 10.1016/j.cpc.2016.09.022

Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study

M. Bertocchi et al.,

Physica status solidi C , 2017,14, 1700193. 10.1002/pssc.201700193

Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2

A. Molina-Sánchez, D. Sangalli, L. Wirtz, A. Marini

Nano Letters, 2017, 17 (8), pp 4549–4555. 10.1021/acs.nanolett.7b00175

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

S. Mohr, W. Dawson, M. Wagner, D. Caliste, T. Nakajima, L. Genovese

Journal of Chemical Theory and Computation, 2017, 13 (10), pp 4684–4698. 10.1021/acs.jctc.7b00348

Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation

I. Marri, M. Govoni and S. Ossicini

Physics status solidi C, 2017, 14, 1700198. 10.1002/pssc.201700198

Probing optical excitations in chevron-like armchair graphene nanoribbons.

R. Denk, A. Lodi-Rizzini, S. Wang, M. Hohage, P. Zeppenfeld, J. Cai, R. Fasel, P. Ruffieux, R. Berger, Z. Chen, A. Narita, X. Feng, K. Mullen, R. Biagi, V. De Renzi, D. Prezzi, A. Ruini, A. Ferretti

Nanoscale, 2017, 9, 18326. 10.1039/C7NR06175G