Iterative Monte Carlo path integral with optimal grids from whole-necklace sampling

Vikram Jadhao, Nancy Makri

Research output: Contribution to journalArticlepeer-review

Abstract

The efficiency of the iterative Monte Carlo (IMC) path integral methodology for complex time correlation functions is increased through the use of optimal grids, which are sampled from paths that span the entire path integral necklace. The two-bead marginal distributions required in each step of the IMC iteration are obtained from a recursive procedure. Applications to one-dimensional and multi-dimensional model systems illustrate the enhancement in stability effected by the use of grids based on whole-necklace sampling.

Original languageEnglish (US)
Article number114105
JournalJournal of Chemical Physics
Volume133
Issue number11
DOIs
StatePublished - Sep 21 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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