Periodic boundary conditions for arbitrary deformations in molecular dynamics simulations

Journal article

Open access

Journal of Computational Physics, Vol.435, p.110238

03/02/2021

Abstract and subjects

Atomic & Molecular Physics(74)

Classical & Quantum Mechanics, General Physics(71)

Mathematics & Computing(97)

Molecular dynamics, non-equilibrium, periodic boundary conditions, deformation

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Title: Periodic boundary conditions for arbitrary deformations in molecular dynamics simulations
Authors/Creators - name: Paul Linford Barclay
Duan Zhong Zhang
Publication Details: Journal of Computational Physics, Vol.435, p.110238
Number of pages: 14 p.
Government Number: LA-UR-20-21487
Language: English
Resource Type: Journal article
DOI: https://doi.org/10.1016/j.jcp.2021.110238
Publication ISSN: 0021-9991
ISSN: 0021-9991