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

DOI10.1007/S10659-012-9412-3MaRDI QIDQ379997zbMATHOpenAlexFDO

Authors 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 mechanicsmodular invariancemolecular dynamicsobjectivity

Mathematics Subject Classification ID

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

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Cites work

• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• On (Andersen-)Parrinello-Rahman molecular dynamics, the related metadynamics, and the use of the Cauchy-Born rule
• Spatial entropy of central potentials and strong asymptotics of orthogonal polynomials

Cited in

(6)

• Reviewing the roots of continuum formulations in molecular systems, I: Particle dynamics, statistical physics, mass and linear momentum balance equations
• An atomistic-to-continuum molecular dynamics: theory, algorithm, and applications
• A multiscale molecular dynamics method for isothermal dynamic problems using the seamless heterogeneous multiscale method
• On (Andersen-)Parrinello-Rahman molecular dynamics, the related metadynamics, and the use of the Cauchy-Born rule
• Reviewing the roots of continuum formulations in molecular systems. Part II: Energy and angular momentum balance equations
• Continuum mechanics as a computable coarse-grained picture of molecular dynamics

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