Document Type
Article
Date of Original Version
2-27-2007
Department
Chemistry
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.
Citation/Publisher Attribution
Langley, S. F., Curatto, E., Freeman, D. L., & Doll, J. D. (2007). Rigid Quantum Monte Carlo Stimulations of Condensed Molecular Matter: Water Clusters in the n=2 - > B Range. Journal of Chemical Physics, 126(8), 084506. doi: 10.1063/1.2484229
Available at: http://dx.doi.org/10.1063/1.2484229
Terms of Use
All rights reserved under copyright.
Publisher Statement
© 2007 American Institute of Physics.