Variational boundary conditions for molecular dynamics simulations: Treatment of the loading condition

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

This paper aims to extend the variational boundary conditions for molecular dynamics simulation [X. Li, W. E, Variational boundary conditions for molecular dynamics simulations of solids at low temperature, Commun. Comp. Phys. 1 (2006) 136-176; X. Li, W. E, Boundary conditions for molecular dynamics simulations at finite temperature: treatment of the heat bath, Phys. Rev. B 76 (2007) 104107], to take into account external loading conditions. Two derivations of the exact boundary conditions are presented, one with Mori-Zwanzig projection procedure, and the other using lattice Green's functions. Approximate boundary conditions, which are more efficient in practice, are then discussed. Finally several numerical experiments are presented to demonstrate the effectiveness of these methods.

Original languageEnglish (US)
Pages (from-to)10078-10093
Number of pages16
JournalJournal of Computational Physics
Volume227
Issue number24
DOIs
StatePublished - Dec 20 2008

Fingerprint

Molecular dynamics
Boundary conditions
boundary conditions
molecular dynamics
Computer simulation
simulation
Green's function
baths
Green's functions
derivation
projection
heat
Temperature
Experiments
temperature

All Science Journal Classification (ASJC) codes

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

Cite this

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Variational boundary conditions for molecular dynamics simulations : Treatment of the loading condition. / Li, Xiantao.

In: Journal of Computational Physics, Vol. 227, No. 24, 20.12.2008, p. 10078-10093.

Research output: Contribution to journalArticle

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AB - This paper aims to extend the variational boundary conditions for molecular dynamics simulation [X. Li, W. E, Variational boundary conditions for molecular dynamics simulations of solids at low temperature, Commun. Comp. Phys. 1 (2006) 136-176; X. Li, W. E, Boundary conditions for molecular dynamics simulations at finite temperature: treatment of the heat bath, Phys. Rev. B 76 (2007) 104107], to take into account external loading conditions. Two derivations of the exact boundary conditions are presented, one with Mori-Zwanzig projection procedure, and the other using lattice Green's functions. Approximate boundary conditions, which are more efficient in practice, are then discussed. Finally several numerical experiments are presented to demonstrate the effectiveness of these methods.

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