density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 11 linked papers with an AI index.
29.3k citations · 29.5k across the 10 of their papers we have counts for
Showing 1993Show all
2 papers · 1 filter
cond-mat1993
Structural Phase Trasformations via Ab-Initio Molecular Dynamics
P. Focher, G. L. Chiarotti, M. Bernasconi +2
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic poten…
cond-mat1993★ 20 cited
The (001) surface of alpha-Ga is covered with GaIII
M. Bernasconi, G. L. Chiarotti, E. Tosatti
We propose, based on ab initio calculations, that the ground state (001) surface of -Ga should be covered by two layers of GaIII, a denser phase which is stable in the bulk only…