Implementation of isotension ensemble in molecular dynamics

DOI10.1016/j.cma.2018.07.014zbMath1440.82008OpenAlexW2884023843WikidataQ129558121 ScholiaQ129558121MaRDI QIDQ1986390

Valeriy A. Ryabov

Publication date: 8 April 2020

Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cma.2018.07.014

zbMATH Keywords

molecular dynamicsisotension ensembleatomistic tractionisostress ensembleLAMMPS

Mathematics Subject Classification ID

Interacting particle systems in time-dependent statistical mechanics (82C22) Numerical methods for initial value problems involving ordinary differential equations (65L05) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Cites Work

• Deformation gradients for continuum mechanical analysis of atomistic simulations
• Mechanics of deformations in terms of scalar variables
• An atomistic-to-continuum molecular dynamics: theory, algorithm, and applications
• A generalized space–time mathematical homogenization theory for bridging atomistic and continuum scales

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