Comments on a continuum-related Parrinello-Rahman molecular dynamics formulation

DOI10.1007/s10659-012-9412-3zbMath1277.82019OpenAlexW2052158553MaRDI QIDQ379997

Manfred H. Ulz

Publication date: 11 November 2013

Published in: Journal of Elasticity (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10659-012-9412-3

zbMATH Keywords

phase transitioncontinuum mechanicsmolecular dynamicsmodular invarianceobjectivity

Mathematics Subject Classification ID

Phase transitions (general) in equilibrium statistical mechanics (82B26) Statistical mechanics of solids (82D20) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Related Items (3)

A multiscale molecular dynamics method for isothermal dynamic problems using the seamless heterogeneous multiscale method ⋮ Continuum mechanics as a computable coarse-grained picture of molecular dynamics ⋮ An atomistic-to-continuum molecular dynamics: theory, algorithm, and applications

Cites Work

• Unnamed Item
• Spatial entropy of central potentials and strong asymptotics of orthogonal polynomials
• On (Andersen-)Parrinello-Rahman molecular dynamics, the related metadynamics, and the use of the Cauchy-Born rule

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