New symplectic scheme for coupling molecular dynamic and continuum method

DOI10.1016/S0764-4442(01)02024-9MaRDI QIDQ2746848zbMATH OpenFDO

Authors Olivier Coulaud

Publication date 15 April 2002

Published in Comptes Rendus de l'Académie des Sciences. Série I. Mathématique (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/S0764-4442(01)02024-9

zbMATH Keywords

continuum methodelectrostatic effectsmolecular dynamictime integrator

Mathematics Subject Classification ID

Electro- and magnetostatics (78A30) Motion of charged particles (78A35) Interacting particle systems in time-dependent statistical mechanics (82C22)

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• Higher-order symplectic integration techniques for molecular dynamics problems
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• Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies

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