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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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