Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Mahmoud, Chiheb Ben"'
Autor:
Chong, Sanggyu, Grasselli, Federico, Mahmoud, Chiheb Ben, Morrow, Joe D., Deringer, Volker L., Ceriotti, Michele
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-dri
Externí odkaz:
http://arxiv.org/abs/2306.15638
Publikováno v:
Phys. Rev. B 106, L121116 (2022)
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally-excited electrons,
Externí odkaz:
http://arxiv.org/abs/2205.05591
Publikováno v:
Phys. Rev. Materials 5, 043802 (2021)
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are usually h
Externí odkaz:
http://arxiv.org/abs/2011.03874
Publikováno v:
Phys. Rev. B 102, 235130 (2020)
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation and interpre
Externí odkaz:
http://arxiv.org/abs/2006.11803
Publikováno v:
Information & Communication Technologies in Tourism 2006; 2006, p235-235, 1p
