Including quantum subsystem character within classical equilibrium 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 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.
Gomez
Maria A
MA
Department of Chemistry, Mount Holyoke College, South Hadley, MA 01075, USA. magomez@mtholyoke.edu
Peart
Patricia
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