Constant pressure Langevin dynamics: theory and application

DOI10.1016/J.CPC.2005.03.072MaRDI QIDQ709770zbMATH OpenOpenAlexDBLPWikidataFDO

Authors D. Quigley, M. I. J. Probert

Publication date 18 October 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2005.03.072

zbMATH Keywords

Langevin dynamicsab-initio molecular dynamicsnon-Hamiltonian systems

Mathematics Subject Classification ID

Dynamical systems in fluid mechanics, oceanography and meteorology (37N10)

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(5)

• Uses and abuses of the Langevin equation for chemical reactions in condensed phases
• A gentle stochastic thermostat for molecular dynamics
• Efficient Volume Changes in Constant-Pressure Monte Carlo Simulations
• Molecular dynamics simulation of the liquid lead cavitation and stability under negative pressure
• Anisotropic pressure molecular dynamics for atomic fluid systems

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