A Gaussian wave packet phase-space representation of quantum canonical statistics

David J. Coughtrie, David P. Tew

Research output: Contribution to journalArticle (Academic Journal)peer-review

2 Citations (Scopus)


We present a mapping of quantum canonical statistical averages onto a phase-space average over thawed Gaussian wave-packet (GWP) parameters, which is exact for harmonic systems at all temperatures. The mapping invokes an effective potential surface, experienced by the wave packets, and a temperature-dependent phase-space integrand, to correctly transition from the GWP average at low temperature to classical statistics at high temperature. Numerical tests on weakly and strongly anharmonic model systems demonstrate that thermal averages of the system energy and geometric properties are accurate to within 1% of the exact quantum values at all temperatures.

Original languageEnglish
Article number044102
JournalJournal of Chemical Physics
Issue number4
Publication statusPublished - 28 Jul 2015


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