Open AccessExtended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models
Author(s) -
Anders M. N. Niklasson
Publication year - 2021
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0038190
Subject(s) - molecular dynamics , force field (fiction) , coulomb , physics , density functional theory , charge (physics) , polarizability , classical mechanics , periodic boundary conditions , statistical physics , chemistry , electron , quantum mechanics , boundary value problem , molecule