Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions

DOI10.1016/J.JCP.2014.03.038MaRDI QIDQ349153zbMATH OpenOpenAlexFDO

Authors Ahmad Kadoura, Shuyu Sun, Amgad Salama

Publication date 5 December 2016

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jcp.2014.03.038

zbMATH Keywords

canonical ensembleLennard-Jones modelMarkov chain reweighting and reconstructionmolecular simulationMonte Carlo

Mathematics Subject Classification ID

Computational methods in Markov chains (60J22) Monte Carlo methods (65C05) Classical and relativistic thermodynamics (80A10)

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Cites work

• Annealing Markov Chain Monte Carlo with Applications to Ancestral Inference
• Temperature-and-density-scaling Monte Carlo: isothermal–isobaric thermodynamics of Lennard-Jonesium
• Temperature-and-density-scaling Monte Carlo: methodology and the canonical thermodynamics of Lennard-Jonesium

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