Including quantum subsystem character within classicalequilibrium simulations

A mixed quantum/classical density matrix approximation is derived. The density matrix makes use of quantum subsystem vibrational wave functions. The diagonal of the density matrix can be used as an equilibrium distribution in Monte Carlo simulations. The approximate distribution compares well with t...

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Bibliographic Details
Published in:The Journal of chemical physics 2006-07, Vol.125 (3), p.034105-034105-7
Main Authors: Gomez, Maria A., Peart, Patricia
Format: Article
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Summary:A mixed quantum/classical density matrix approximation is derived. The density matrix makes use of quantum subsystem vibrational wave functions. The diagonal of the density matrix can be used as an equilibrium distribution in Monte Carlo simulations. The approximate distribution compares well with the path integral distribution for a model system. Since it includes quantum subsystem information, it performs much better than the quadratic Feynman-Hibbs distribution. These types of distributions can aid in including quantum vibrational information in otherwise classical simulations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2216710