June 23, 2022
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
June 23, 2022
Ranking the information content of distance measures
A. Glielmo, C. Zeni, B. Cheng, G. Csányi, and A. Laio
June 23, 2022
Invariance principles in the theory and computation of transport coefficients
F. Grasselli and S. Baroni
June 21, 2022
Microscopic picture of paraelectric perovskites from structural prototypes
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, and G. Pizzi
June 21, 2022
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
May 27, 2022
MaX @ ISC 2022
MaX @ ISC 2022 - #TRANSFORMINGTHEFUTURE, the event for High Performance Computing, Machine Learning...
May 10, 2022
Young Researcher's Workshop on Machine Learning for Materials 2022
Event: Young Researcher's Workshop on Machine Learning for Materials 2022 Where: SISSA Miramare...
May 9, 2022
Young Researcher's Workshop on Machine Learning for Materials 2022
MaX is committed to the enlargement of the users community and to the development of new...
May 9, 2022
Exploring the robust extrapolation of high-dimensional machine learning potentials
C. Zeni, A. Anelli, A. Glielmo, and K. Rossi
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.
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 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...