A 'path-by-path' monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energies

Steven L Mielke, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

Feynman path integral methods based on the Trotter approximation represent paths by a set of P discrete points. We prove that the M-point partition function is an upper bound of the P-point one if M is a divisor of P. Also for this case, we show that, during calculations using P-point paths, it is possible - at negligible additional cost - to obtain M-point estimators of the partition function that, for each individual path, converge monotonically. This permits accurate extrapolation to infinite P, which greatly improves the accuracy of calculations of thermodynamic quantities.

Original languageEnglish (US)
Pages (from-to)317-322
Number of pages6
JournalChemical Physics Letters
Volume378
Issue number3-4
DOIs
StatePublished - Sep 5 2003

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