May 9, 2022
Exploring the robust extrapolation of high-dimensional machine learning potentials
In this article appearing on Physical Reviews B, an international team comprised of young researchers from Italy and Switzerland show how, contrary to popular assumptions, predictions from machine learning potentials almost exclusively occur in an extrapolation regime.
May 5, 2022
Workflow Engineering in Materials Design within the BATTERY 2030+ Project
In recent years, modeling and simulation of materials have become indispensable to complement...
May 2, 2022
Anomalous screening in narrow-gap carbon nanotubes
G. Sesti, D. Varsano, E. Molinari, and M. Rontani
May 2, 2022
Anomalous screening in narrow-gap carbon nanotubes
The screening of Coulomb interaction controls many-body physics in carbon nanotubes, as it tunes...
May 2, 2022
Ranking the information content of distance measures
Aldo Glielmo, Claudio Zeni, Bingqing Cheng, Gábor Csányi, and Alessandro Laio
May 1, 2022
Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: An ab-initio perspective
Coherence and de-coherence are the most fundamental steps that follow the initial photo-excitation...
April 26, 2022
Excitonic effects in graphene-like C3N
Carbon nitrides are gaining growing attention in recent years: they are metal-free carbon-based...
April 18, 2022
Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory
Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be...
April 14, 2022
Ranking the information content of distance measures
Real-world data typically contain a large number of features that are often heterogeneous in nature...
April 13, 2022
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,...
April 13, 2022
Electronic-structure methods for materials design
N. Marzari, A. Ferretti, and C. Wolverton
April 13, 2022
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...
April 13, 2022
Thermal and Tidal Evolution of Uranus with a Growing Frozen Core
L. Stixrude, S. Baroni, and F. Grasselli
April 13, 2022
Interference effects in one-dimensional moiré crystals
N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli
April 13, 2022
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
April 13, 2022
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
April 13, 2022
Compact atomic descriptors enable accurate predictions via linear models
C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli
April 13, 2022
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
April 13, 2022
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...
April 13, 2022
Excitonic effects in graphene-like C3N
M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano
April 11, 2022
Co-Design for HPC in Computational Materials and Molecular Science
The Workshop on HPC (High Performance Computing) Co-design in Computational Materials and Molecular...
April 7, 2022
Efficient hot-carrier dynamics in near-infrared photocatalytic metals
C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha