Efficient Volume Changes in Constant-Pressure Monte Carlo Simulations

DOI10.1080/08927029808024174zbMath0961.81501OpenAlexW2092068194MaRDI QIDQ4512777

William G. Madden, John K. Brennan

Publication date: 5 November 2000

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927029808024174

zbMATH Keywords

affine deformationenergy changeGibbs-Duhem integrationconstant-pressure Monte Carlo simulationsNPT simulations

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Cites Work

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