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

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

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

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

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

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

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

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

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

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

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

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

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

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) DOI: 10.1021/acs.nanolett.3c01936

Intrinsic Dimension Estimation for Discrete Metrics

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

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

Distinguishing different stackings in layered materials via luminescence spectroscopy

M. Zanfrognini, A. Plaud, I.

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

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) DOI:10.1103/PhysRevB.107.054311

Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics

E. Drigo and S. Baroni

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

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) DOI:10.1103/PhysRevMaterials.7.024006

Hydrodynamic finite-size scaling of the thermal conductivity in glasses

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

npj Computational Materials 9, 157 (2023) DOI: 10.1038/s41524-023-01116-2

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) DOI:10.1038/s41524-023-00989-7

Excitonic effects in energy loss spectra of freestanding graphene

A. Guandalini, R. Senga, Y.-C. Lin, K. Suenaga, A. Ferretti, D. Varsano, A. Recchia, P. Barone, F. Mauri, T. Pichler, and C. Kramberger

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

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

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R. Soc. Open Sci. 10: 230063 DOI:10.1098/rsos.230063

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) DOI: 10.1103/PhysRevB.107.L220410

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) DOI:10.1038/s41524-023-01027-2

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) DOI: 10.1016/j.cpc.2022.108546

Dielectric response and excitations of hydrogenated free-standing graphene

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

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 DOI: 10.1103/PhysRevMaterials.7.064006

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) DOI: 10.1103/PhysRevB.107.155130

Self-interaction and transport of solvated electrons in molten salts

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

J. Chem. Phys. 159, 094116 (2023) DOI: 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) DOI: 10.1103/PhysRevB.107.214452

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) htDOI: 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) DOI: 10.1021/acs.jctc.3c00652

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) DOI: 10.1103/PhysRevB.108.184423

Heat conductivity from energy-density fluctuations

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

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

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) DOI: 10.1103/PhysRevMaterials.6.034009

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 DOI: 10.1103/PhysRevB.105.064107

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) DOI: 10.1103/PhysRevB.105.014424

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) DOI: 10.1016/j.comptc.2022.113755

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) DOI: 10.1021/acs.nanolett.2c00162

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) DOI: 10.1038/s41524-021-00693-4

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) DOI: 10.1103/PhysRevMaterials.6.034204

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) DOI: 10.1038/s41524-022-00830-7

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) DOI: 10.1103/PhysRevMaterials.6.026001

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) DOI: 10.1016/j.sse.2022.108378

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) DOI: 10.1016/j.cpc.2022.108500

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) DOI: 10.1021/acs.jctc.2c00048

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) DOI: 10.1103/PhysRevB.105.224112

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) DOI: 10.1103/PhysRevMaterials.6.026001

Interference effects in one-dimensional moiré crystals

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

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

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) DOI: 10.1103/PhysRevMaterials.6.064004

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

F. Paleari and A. Marini

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

Anomalous screening in narrow-gap carbon nanotubes

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

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

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) DOI: 10.1016/j.elspec.2022.147189

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) DOI: 10.1021/acs.jpclett.2c02706

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) DOI: 10.1002/aenm.202102638

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) DOI: 10.1016/j.patter.2022.100589

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) DOI: 10.1088/2053-1583/ac3378

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) DOI: 10.1103/PhysRevLett.128.167401

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) DOI: 10.1016/j.cpc.2022.108470

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) DOI: 10.1016/j.cpc.2022.108546

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) DOI: 10.1103/PhysRevB.105.165141

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) DOI: 10.1103/PhysRevB.105.165109

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

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

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

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) DOI: 10.1103/PhysRevMaterials.6.115801

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) DOI: 10.3389/fmats.2022.851458

Topology, Oxidation States, and Charge Transport in Ionic Conductors

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

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

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

S. Baroni

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

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) DOI: 10.1002/adma.202108352

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) DOI: 10.1103/PhysRevResearch.4.L012042

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) DOI: 10.1103/PhysRevResearch.4.013242

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) DOI: 10.1103/PhysRevB.106.L161410

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) DOI: 10.1039/D1CP03904K

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. Bernardi

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

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) DOI:10.1038/s41567-021-01427-5

Ranking the information content of distance measures

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

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

Merging of superfluid helium nanodroplets with vortices

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

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

Quasiparticle Self-Consistent GW Study of Simple Metals

C. Friedrich, S. Blügel, and D. Nabok

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

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) DOI: 10.1016/j.cpc.2021.108090

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) DOI: 10.1038/s41467-021-25347-3

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) DOI: 10.1021/acs.jchemed.1c00655

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) DOI: 10.1103/physrevb.104.115157

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) DOI: 10.1103/PhysRevB.103.155152

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) DOI: 10.1021/acs.chemrev.0c01195

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) DOI: 10.1088/1361-648X/ac238a

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) DOI: 10.1063/5.0052961

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) DOI: 10.3390/molecules26134044

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) DOI: 10.1103/PhysRevB.104.075444

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) DOI: 10.1103/PhysRevB.104.195104

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) DOI: 10.1103/physrevb.104.224202

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) DOI: 10.1088/2516-1075/abe6af

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) DOI:10.1016/j.commatsci.2020.110165

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

D. Sangalli 

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Data-driven simulation and characterisation of gold nanoparticle melting

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

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Empty electron states in cobalt-intercalated graphene

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Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

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Intrinsic edge excitons in two-dimensional MoS2

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

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

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

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

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

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

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

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

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

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

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

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Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): A first principles approach

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

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

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

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

A monolayer transition metal dichalcogenide as a topological excitonic insulator

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

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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

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

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

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

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

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

Topological quantization and gauge invariance of charge transport in liquid insulators

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

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

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

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

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

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

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

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

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

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

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

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

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

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) DOI:10.1038/s41524-019-0238-4

Software for quantum simulations of tomorrow

P. Giannozzi

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

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) DOI: 10.1103/PhysRevMaterials.3.124601

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) DOI: 10.1016/j.mee.2019.111035

CP2K: An Electronic Structure and Molecular Dynamics Software Package I. 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. Borstnik, 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

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) DOI:10.1021/acs.jctc.9b01174

Materials Informatics: Overview

N. Marzari

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

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) DOI:10.1088/1361-648X/ab51ff

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 DOI: 10.1007/978-3-319-42913-7_64-1

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) DOI:10.1103/PhysRevB.100.045406

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

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

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

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) DOI:10.1021/jacs.8b02209

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. DOI: 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 DOI: 10.1145/3218176.3218231

Designing Materials with High-Performance Computing

G. Chiarotti, LinkedIn Pulse 2016

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

D. Cesarini (CINECA)

HPCWire article

Yambo: a general purpose tool for theoretical spectroscopy

D. Varsano, LinkedIn 2017

Ab initio study of electron-phonon coupling in rubrene

P. Ordejon, D. Boskovic, M. Panhans, F. Ortmann.

Physical Review B, 2017, 96, 035202 DOI: 10.1103/PhysRevB.96.035202

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) DOI: 10.1002/wcms.1574

Accurate tight-binding Hamiltonians for two-dimensional and layered materials

L. A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, M. Buongiorno Nardelli

Phys. Rev. B, 2016,93, 125137 DOI: 10.1103/PhysRevB.93.125137

AiiDA: automated interactive infrastructure and database for computational science

G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, B. Kozinsky

Computational Materials Science, 2016,111, 218 125137 DOI:10.1016/j.commatsci.2015.09.013

Insights from Optimized Codes on Cineca’s Marconi

interview by C. Cavazzoni and A. Ferretti 

HPC Wire 15/02/2019

Band structure diagram paths based on crystallography

Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka

Computational Materials Science, 2017, 128, 140-184 DOI:10.1016/j.commatsci.2016.10.015

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) DOI: 10.1103/PhysRevB.00.005400, 5/10/2018

Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling

M. Zaccaria, L. Genovese, B. E. Lawhorn, W. Dawson,A. S. Joyal, J. Hu , P. Autissier, T. Nakajima, W. E. Johnson, I. Fofana, M. Farzan, and B. Momeni

J. R. Soc. Interface (2024) DOI: 10.1098/rsif.2023.0614

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

invited talk by G. Pizzi

Open Science Days 2019 (2019)

Many Cores, Many Models: GPU Programming Model vs. Vendor Compatibility Overview

A. Herten

https://arxiv.org/pdf/2309.05445

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) DOI: 10.1016/j.copbio.2019.09.006

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

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) DOI: 10.1021/acscentsci.8b00551

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) DOI: 10.1109/SISPAD.2019.8870456

Nonequilibrium Bethe-Salpeter equation for transient photoabsorption spectroscopy

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

Phys. Rev. B., 2015, 92 (20), 205304. DOI: 10.1103/PhysRevB.92.205304

Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz

P. M.M. C. de Melo, A. Marini

Phys. Rev. B., 2016, 93 (15), 155102. DOI: 10.1103/PhysRevB.93.155102

Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110)

A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M. G. Betti

J. of Phys. Chem. C. 120 (13), 7323-7331 (2016). DOI: 10.1021/acs.jpcc.5b11884

Temperature-dependent excitonic effects in the optical properties of single-layer MoS2

A. Molina-Sanchez, M. Palummo, A. Marini, L. Wirtz

Phys. Rev. B., 2016, 94 (15), 155435. DOI: 10.1103/PhysRevB.93.155435

Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon

D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini

Phys. Rev. B., 2016, 94 (19), 195205. DOI: 10.1103/PhysRevB.93.195205

Dielectrics in a time-dependent electric field: A real-time approach based on density-polarization functional theory

M. Gruning, D. Sangalli, C. Attaccalite

Phys. Rev. B., 2016, 94 (3), 035149. DOI: 10.1103/PhysRevB.94.035149

Anomalous Temperature Dependence of the Band Gap in Black Phosphorus

C. E. P. Villegas, A. R. Rocha, A. Marini

Nano Letters, 2016, 16 (8), 5095-5101. DOI: 10.1021/acs.nanolett.6b02035

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

N. L. Nguyen, G. Borghi, A. Ferretti, N. Marzari

J. Chem. Theory and Computation, 2016, 12 (8), pp 3948-3958. DOI: 10.1021/acs.jctc.6b00145

Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds

Z. J. Ying, V. Brosco, G. M. Lopez, D. Varsano, P. Gori-Giorgi, J. Lorenzana

Physical Review B, 2016, 94 (7). DOI: 10.1103/PhysRevB.94.075154

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, S. Baroni

J. Chem. Theory and Computation, 2016, 12 (9), pp 4423-4429. DOI: 10.1021/acs.jctc.6b00417

Effects of G-Quadruplex Topology on Electronic Transfer Integrals

W. Sun, D. Varsano, R. Di Felice

Nanomaterials, 2016, 6, 184 DOI: 10.3390/nano6100184

Theoretical description of protein field effects on electronic excitations of biological chromophores

D. Varsano, S. Caprasecca, E. Coccia

Journal of Physics: Condensed Matter, 2016, 29, 13002. DOI: 10.1088/0953-8984/29/1/013002

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost

M. Rosa, M. Micciarelli, A. Laio, S. Baroni

Journal of Chemical Theory and Computation, 2016, 12 (9), 4385–4389. DOI: 10.1021/acs.jctc.6b00470

Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS

C. E. P. Villegas, A. R. Rocha, A. Marini

Physical Review B, 2016, 94, 134306. DOI: 10.1103/PhysRevB.94.134306

First-principles approach to excitons in time-resolved and angle-resolved photoemission spectra

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

Physical Review B, 2016, 94, 245303. DOI: 10.1103/PhysRevB.94.245303

Photo-Induced Bandgap Renormalization Governs the Ultrafast Response of Single-Layer MoS2

E. E. A. Pogna, M. Marsili, D. De Fazio, S. Dal Conte, C. Manzoni, D. Sangalli, D. Yoon, A. Lombardo, A. C. Ferrari, A. Marini, G. Cerullo, D. Prezzi

ACS NANO, 2016, 10 (1), 1182-1188 DOI: 10.1021/acsnano.5b06488

Electron-vibration coupling induced renormalization in the photoemission spectrum of diamondoids

A. Gali, T. Demjan, M. Voros, G. Thiering, E. Cannuccia, A. Marini

Nature Comm., 2016, 7, 11327. DOI: 10.1038/ncomms11327

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. DOI: 10.1021/acs.jctc.7b00291

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 DOI: 10.1002/adfm.201701904

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. DOI: 10.1021/acsnano.7b03421

Accurate thermal conductivities from optimally short molecular dynamics simulations

L. Ercole, A. Marcolongo, S. Baroni

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

Lamb shift of the Dirac cone of graphene

P. M. M. C. de Melo, A. Marini

Europhysics Letters, 2017, 116 (4). DOI: 10.1209/0295-5075/116/43001

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. DOI:10.1007/978-3-319-72971-8_4

Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies

D. Sangalli, J. A. Berger, C. Attaccalite, M. Grüning, P. Romaniello

Physical Review B, 2017, 95 (15). DOI: 10.1103/PhysRevB.95.155203

Carbon nanotubes as excitonic insulators

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

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

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). DOI: 10.1002/pssb.201700101

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.

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

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. DOI: 10.1021/acs.nanolett.7b03066

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. DOI:10.1021/acs.jpcc.6b09875

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 DOI: 10.1016/j.cpc.2016.09.022

Many-body correlations and coupling in benzene-dithiol junctions

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

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

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. DOI: 10.1002/pssc.201700193

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. DOI:10.1186/s13321-017-0242-y

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. DOI: 10.1002/pssc.201700198

Role of Quantum-confinement in Anatase nanosheets

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

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

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. DOI: 10.1039/C7NR06175G

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. DOI:10.1021/acs.jctc.7b00505

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. DOI: 10.1021/acs.jpcb.7b03475

First Principle Studies of B and P Doped Si Nanocrystals

I. Marri, E. Degoli, S. Ossicini

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

Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals.

G. Sansone, A. Ferretti, L. Maschio

Journal of Chemical Physics, 2017, 147, 114101. DOI: 10.1063/1.4986398

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 DOI: 10.1016/j.progsurf.2017.07.003

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. DOI: 10.1021/acs.nanolett.7b00175

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. DOI: 10.1109/ICPPW.2017.44

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. DOI: 10.1021/acs.jctc.7b00348

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 DOI: 10.1103/PhysRevMaterials.1.044006

Graphene-based synthetic antiferromagnets and ferrimagnets

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

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

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 DOI: 10.1021/acs.cgd.7b00525

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 DOI: 10.1103/PhysRevLett.120.117701

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. DOI: 10.1088/2053-1583/aab568

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. DOI: 10.1103/PhysRevX.8.021051

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). DOI: 10.1103/PhysRevA.97.061401

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. DOI: 10.1021/acs.nanolett.7b04836

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). DOI: 10.1103/PhysRevB.98.041405

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. DOI: 10.1016/j.cpc.2017.09.007

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. DOI: 10.1140/epjb/e2018-90126-5

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

 I. Marri and S. Ossicini

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

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. DOI: 10.1016/j.cpc.2018.02.011

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 DOI: 10.1140/epjb/e2018-90143-4

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. DOI: 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. DOI: 10.1016/j.commatsci.2017.10.039

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. DOI: 10.1021/acs.nanolett.7b03797

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) DOI: https://doi.org10.1038/s41524-018-0127-2

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 DOI: 10.1103/PhysRevMaterials.2.054602

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

A. Urru, A. Dal Corso

Surface Science, 2018, 671, pp 17-26. DOI: 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. DOI: 10.1021/acs.jpclett.8b00025

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. DOI: 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. DOI: 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. DOI: 10.1021/acs.nanolett.7b05482

Spin dynamics from time-dependent density functional perturbation theory

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

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

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. DOI:10.1016/j.nme.2018.01.002

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. DOI: 10.1021/acsanm.8b00341

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 DOI: 10.1002/chem.201705952

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. DOI: 10.1039/c8nr02762