Thermodynamic integration methods, infinite swapping, and the calculation of generalized averages

J.D. Doll, P. Dupuis, P. Nyquist

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1 Citation (Scopus)
15 Downloads (Pure)

Abstract

In the present paper we examine the risk-sensitive and sampling issues associated with the problem of calculating generalized averages. By combining thermodynamic integration, stationary phase Monte Carlo, and infinite swapping techniques, we develop an approach for such problems and explore its utility for a prototypical class of applications.

Original languageEnglish
Article number134111
JournalJournal of Chemical Physics
Volume146
Issue number13
DOIs
Publication statusPublished - 7 Apr 2017
Externally publishedYes

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