RT Journal Article
T1 A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo
A1 Gordillo, M.C.
A1 Chakravarty, C.
A1 Ceperley, D. M.
K1 Monte Carlo method
K1 Hydrogen molecules
AB We compare the efficiency of Fourier and discrete time path integral Monte Carlo (PIMC) methods on a cluster of 22 hydrogen molecules at 6 K. The discrete time PIMC with a pair density matrix approximation to the path action is shown to be the most efficient for evaluating all the observables studied here. The Fourier PIMC technique has a comparable efficiency for observables diagonal in the coordinates but is significantly worse for estimating the kinetic and total energies. The superior performance of the discrete time PIMC is shown to be due to the more accurate treatment of the path action using the pair density matrix approach; the discrete time PIMC simulation within the primitive approximation is much less efficient. Complete details of the implementation of all algorithms are given.
PB American Physical Society
SN 0021-9606
YR 1998
FD 1998
LK http://hdl.handle.net/10433/891
UL http://hdl.handle.net/10433/891
LA en
NO The Journal of Chemical Physics, 1998;109(6):2123-2134
NO Universidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 22, 2026