Parallel Fourier path-integral Monte Carlo calculations of absolute free energies and chemical equilibria

DOI10.1016/S0010-4655(00)00052-7zbMath0983.82501WikidataQ57402306 ScholiaQ57402306MaRDI QIDQ1578203

Jay Srinivasan, Steven L. Mielke, Yuri L. Volobuev, Donald G. Truhlar

Publication date: 1 May 2002

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

zbMATH Keywords

importance samplingpartition functionfree energymessage passingFeynman path integraladaptively optimized stratified samplingmolecular vibrations and rotations

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Feynman integrals and graphs; applications of algebraic topology and algebraic geometry (81Q30) Equilibrium statistical mechanics (82B99) Molecular physics (81V55)

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