Periodic boundary conditions for arbitrary deformations in molecular dynamics simulations

DOI10.1016/j.jcp.2021.110238OpenAlexW3135289841MaRDI QIDQ2122237

Paul L. Barclay, Duan Z. Zhang

Publication date: 6 April 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://www.osti.gov/biblio/1783526

zbMATH Keywords

deformationperiodic boundary conditionsmolecular dynamicsnon-equilibrium

Mathematics Subject Classification ID

Equilibrium statistical mechanics (82Bxx) Probabilistic methods, stochastic differential equations (65Cxx) Statistical mechanics, structure of matter (82-XX)

Uses Software

• VMD

Cites Work

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• Fast parallel algorithms for short-range molecular dynamics
• Deformation accommodating periodic computational domain for a uniform velocity gradient
• Combining dual domain material point method with molecular dynamics for thermodynamic nonequilibriums
• Nonequilibrium Molecular Dynamics
• Statistical Mechanics of Nonequilibrium Liquids
• Extensional motions of spatially periodic lattices
• The Compressibility of Media under Extreme Pressures

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