October 6, 2022
Efficient materials modelling on HPC with QUANTUM ESPRESSO, Yambo and BigDFT
In recent years, computing technologies underlying materials modelling and electronic structure...
September 30, 2022
Multiscale modeling strategy to solve fullerene formation mystery
A. M. Popov, I. V. Lebedeva, S. A. Vyrko, and N. A. Poklonski
September 30, 2022
Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy
R. Lot, L. Martin-Samos, S. De Gironcoli, and A. Hemeryck
September 30, 2022
Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3from first principles
J. Pilo, M. Pruneda, and N. C. Bristowe
September 30, 2022
Measuring shared electrons in extended molecular systems: Covalent bonds from plane-wave representation of wave function
G. La Penna, D. Tiana, and P. Giannozzi
September 30, 2022
Unsupervised Learning Methods for Molecular Simulation Data
A. Glielmo, B. E. Husic, A. Rodriguez, C. Clementi, F. Noé, and A. Laio
September 30, 2022
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...
September 30, 2022
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
September 30, 2022
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
September 30, 2022
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...
September 30, 2022
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
September 30, 2022
Topology, Oxidation States, and Charge Transport in Ionic Conductors
P. Pegolo, S. Baroni, and F. Grasselli
September 30, 2022
Tuning the topological band gap of bismuthene with silicon-based substrates
N. Wittemeier, P. Ordejón, and Z. Zanolli
September 30, 2022
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
September 29, 2022
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
September 29, 2022
Empty electron states in cobalt-intercalated graphene
A. Calloni, G. Bussetti, G. Avvisati, M. S. Jagadeesh, D. Pacilè, A. Ferretti, D. Varsano, C...
September 28, 2022
Exciton-phonon interaction calls for a revision of the “exciton” concept
F. Paleari and A. Marini
September 28, 2022
Surface termination dependence of electronic and optical properties in Ti2CO2 MXene monolayers
Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik
September 28, 2022
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