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...
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...
March 14, 2022
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...
March 10, 2022
MaX at EuroHPC Summit Week 2022 in Paris
The EuroHPC Summit Week (EHPCSW) 2022 will take place in person from 22nd to 24th of March in Paris...
March 2, 2022
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Thermal transport in Solid State Electrolytes (SSEs) is of paramount importance for the industrial...
February 23, 2022
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese
February 15, 2022
Wannier 2022 Summer School
This 5-day school (May 16-20, 2022) is designed to allow participants to join both in-person and...