Document Type

Article

Date of Original Version

2-27-2007

DOI

10.1063/1.2484229

Abstract

The numerical advantage of quantum Monte Carlo simulations of rigid bodies relative to the flexible simulations is investigated for some simple systems. The results show that if high frequency modes in molecular condensed matter are predominantly in the ground state, the convergence of path integral simulations becomes nonuniform. Rigid body quantum parallel tempering simulations are necessary to accurately capture thermodynamic phenomena in the temperature range where the dynamics are influenced by intermolecular degrees of freedom; the stereographic projection path integral adapted for quantum simulations of asymmetric tops is a significantly more efficient strategy compared with Cartesian coordinate simulations for molecular condensed matter under these conditions. The reweighted random series approach for stereographic path integral Monte Carlo is refined and implemented for the quantum simulation of water clusters treated as an assembly of rigid asymmetric tops.

Publisher Statement

© 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Langley, Stephen F., E. Curatto, D. L. Freeman and J. D. Doll. ʺRigid Quantum Monte Carlo Stimulations of Condensed Molecular Matter: Water Clusters in the n=2 - > B Range.ʺ Journal of Chemical Physics. 126(8):084506. February 28, 2007.and may be found at http://dx.doi.org/10.1063/1.2484229

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