Extended Lagrangian Born-Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

Journal article

Open access

Peer reviewed

The Journal of Chemical Physics, Vol.154(5), p.54101

02/07/2021

Abstract and subjects

Atomic & Molecular Physics(74)

Classical & Quantum Mechanics, General Physics(71)

Mathematics & Computing(97)

Molecular dynamics, density functional theory, charge equilibrium models, machine learning

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Title: Extended Lagrangian Born-Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models
Authors/Creators - name: Anders Mauritz Niklasson
Publication Details: The Journal of Chemical Physics, Vol.154(5), p.54101
Number of pages: 29 p.
Government Number: LA-UR-20-28245
Language: English
Resource Type: Journal article
DOI: https://doi.org/10.1063/5.0038190
Publication ISSN: 0021-9606
ISSN: 0021-9606