@article {464, title = {A Comparative Study of Imaginary Time Path Integral Based Methods for Quantum Dynamics}, journal = {J Chem Phys}, volume = {124}, number = {15}, year = {2006}, note = {Hone, Tyler D Rossky, Peter J Voth, Gregory A Research Support, Non-U.S. Gov{\textquoteright}t Research Support, U.S. Gov{\textquoteright}t, Non-P.H.S. United States The Journal of chemical physics J Chem Phys. 2006 Apr 21;124(15):154103.}, pages = {154103}, abstract = {

The recently introduced approximate many-body quantum simulation method, ring polymer molecular dynamics (RPMD), is compared to the centroid molecular dynamics method (CMD). Comparisons of simulation results for liquid para-hydrogen at two state points and liquid ortho-deuterium at one state point are presented. The calculated quantum correlation functions for the two methods are shown to be in good agreement with one another for a large portion of the time spectrum. However, as the quantum mechanical nature of the system increases, RPMD is less accurate in predicting the kinetic energy of the system than is CMD. A simplified and highly efficient algorithm is proposed which largely corrects this deficiency.

}, doi = {10.1063/1.2186636}, author = {Hone, T. D. and Rossky, P. J. and G. A. Voth} } @article {463, title = {Fast Centroid Molecular Dynamics: a Force-matching Approach for the Predetermination of the Effective Centroid Forces}, journal = {J Chem Phys}, volume = {122}, number = {5}, year = {2005}, note = {Hone, Tyler D Izvekov, Sergei Voth, Gregory A United States The Journal of chemical physics J Chem Phys. 2005 Feb 1;122(5):54105.}, pages = {54105}, abstract = {

A fast centroid molecular dynamics (CMD) methodology is proposed in which the effective centroid forces are predetermined through a force-matching algorithm applied to a standard path integral molecular dynamics simulation. The resulting method greatly reduces the computational cost of generating centroid trajectories, thus extending the applicability of CMD. The method is applied to the study of liquid para-hydrogen at two state points and liquid ortho-deuterium at one state point. The static and dynamical results are compared to those obtained from full adiabatic CMD simulations and found to be in excellent agreement for all three systems; the transport properties are also compared to experiment and found to have a similar level of agreement.

}, doi = {10.1063/1.1836731}, author = {Hone, T. D. and Izvekov, S. and G. A. Voth} } @article {465, title = {A Centroid Molecular Dynamics Study of Liquid Para-hydrogen and Ortho-deuterium}, journal = {J Chem Phys}, volume = {121}, number = {13}, year = {2004}, note = {Hone, Tyler D Voth, Gregory A United States The Journal of chemical physics J Chem Phys. 2004 Oct 1;121(13):6412-22.}, pages = {6412-22}, abstract = {

Centroid molecular dynamics (CMD) is applied to the study of collective and single-particle dynamics in liquid para-hydrogen at two state points and liquid ortho-deuterium at one state point. The CMD results are compared with the results of classical molecular dynamics, quantum mode coupling theory, a maximum entropy analytic continuation approach, pair-product forward- backward semiclassical dynamics, and available experimental results. The self-diffusion constants are in excellent agreement with the experimental measurements for all systems studied. Furthermore, it is shown that the method is able to adequately describe both the single-particle and collective dynamics of quantum liquids.

}, doi = {10.1063/1.1780951}, author = {Hone, T. D. and G. A. Voth} }