Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes

Alejandro Pérez, Mark E. Tuckerman

Research output: Contribution to journalArticle

Abstract

Higher order factorization schemes are developed for path integral molecular dynamics in order to improve the convergence of estimators for physical observables as a function of the Trotter number. The methods are based on the Takahashi-Imada and Susuki decompositions of the Boltzmann operator. The methods introduced improve the averages of the estimators by using the classical forces needed to carry out the dynamics to construct a posteriori weighting factors for standard path integral molecular dynamics. The new approaches are straightforward to implement in existing path integral codes and carry no significant overhead. The Suzuki higher order factorization was also used to improve the end-to-end distance estimator in open path integral molecular dynamics. The new schemes are tested in various model systems, including an ab initio path integral molecular dynamics calculation on the hydrogen molecule and a quantum water model. The proposed algorithms have potential utility for reducing the cost of path integral molecular dynamics calculations of bulk systems.

Original languageEnglish (US)
Article number064104
JournalJournal of Chemical Physics
Volume135
Issue number6
DOIs
StatePublished - Aug 14 2011

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes'. Together they form a unique fingerprint.

  • Cite this