Implementation of the bisection sampling method in path integral simulations

Dan Thomas Major, Jiali Gao

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

Abstract

A bisection sampling method is implemented in the framework of a quantized classical path algorithm to include nuclear quantum effects in path integral simulations. The present study examines the convergence of these calculations on two model systems with respect to the number of beads used in the polymer chain and the number of configurations both in free-particle sampling and in classical configuration sampling. The results will be useful for future studies of kinetic isotope effects in enzymatic reactions.

Original languageEnglish (US)
Pages (from-to)121-127
Number of pages7
JournalJournal of Molecular Graphics and Modelling
Volume24
Issue number2
DOIs
StatePublished - Oct 2005

Bibliographical note

Funding Information:
The work is partially supported by the National Institutes of Health and by the Army High-Performance Computing Research Center (AHPCRC) under the auspices of the Department of the Army, Army Research Laboratory under DAAD19-01-2-0014. Dan T. Major thanks the Fulbright Foundation for financial support. We thank Prof. D. Ceperley for helpful discussions.

Keywords

  • Bisection sampling method
  • Path integral simulation
  • Polymer

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