Comparison of approximate quantum simulation methods applied to normal liquid helium at 4 K.
The Feynman-Kleinert linearized path integral molecular dynamics (FK-LPI), ring polymer molecular dynamics (RPMD), and centroid molecular dynamics (CMD) methods are applied to the simulation of normal liquid helium. Comparisons of the simulation results at the T = 4 K and rho = 0.01873 A-3 state point are presented. The calculated quantum correlation functions for the three methods show significant differences, both in the short time and in the intermediate regions of the spectrum. Our simulation results are also compared to the recent results of other approximate quantum simulation methods. We find that FK-LPI qualitatively agrees with other approximate quantum simulation results while CMD and RPMD predict a qualitatively different impulsive rebound in the velocity autocorrelation function. Frequency space analysis reveals that RPMD exhibits a broad high-frequency tail similar to that from quantum mode coupling theory and numerical analytic continuation approaches, while FK-LPI provides a somewhat more rapid decay at high frequency than any of these three methods. CMD manifests a high-frequency component that is greatly reduced compared with the other methods.
Hone
Tyler D
TD
Center for Computational Molecular Science, Institute for Computational Engineering and Sciences and Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712, USA.
Poulsen
Jens A
JA
Rossky
Peter J
PJ
Manolopoulos
David E
DE