Canonical Statistical Averages of Coupled Quantum-Classical Systems

F. Mauri, Roberto Car, E. Tosatti

Research output: Contribution to journalArticle

29 Scopus citations

Abstract

We study the thermal-equilibrium distribution generated by a Nosé-Hoover thermostat coupled to a mixed quantum-classical system, whose time evolution is taken to be either Ehrenfest (E), or Car-Parrinello (CP) type. It is found that neither E or CP dynamics lead to the correct averages for the quantum subsystem. A new classical modified CP dynamics is introduced which mimics the level quantization and yield the correct quantum averages after a suitable reweighting of the trajectories. We support our theoretical formulation with numerical simulations on a simple model system.

Original languageEnglish (US)
Pages (from-to)431-436
Number of pages6
JournalEPL
Volume24
Issue number6
DOIs
StatePublished - Nov 20 1993

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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