High order Chin actions in path integral Monte Carlo

Journal Article · Thu May 28 04:00:00 EDT 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3143522· OSTI ID:21559721

Sakkos, K; Casulleras, J; Boronat, J ^[1]

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1. Departament de Fisica i Enginyeria Nuclear, Universitat Politecnica de Catalunya, Campus Nord B4-B5, E-08034 Barcelona (Spain)

High order actions proposed by Chin have been used for the first time in path integral Monte Carlo simulations. Contrary to the Takahashi-Imada action, which is accurate to the fourth order only for the trace, the Chin action is fully fourth order, with the additional advantage that the leading fourth-order error coefficients are finely tunable. By optimizing two free parameters entering in the new action, we show that the time step error dependence achieved is best fitted with a sixth order law. The computational effort per bead is increased but the total number of beads is greatly reduced and the efficiency improvement with respect to the primitive approximation is approximately a factor of 10. The Chin action is tested in a one-dimensional harmonic oscillator, a H{sub 2} drop, and bulk liquid {sup 4}He. In all cases a sixth-order law is obtained with values of the number of beads that compare well with the pair action approximation in the stringent test of superfluid {sup 4}He.

• OSTI ID: 21559721
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 20 Vol. 130; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
CALCULATION METHODS
COMPUTERIZED SIMULATION
EFFICIENCY
ELEMENTS
ERRORS
EVEN-EVEN NUCLEI
FLUIDS
HARMONIC OSCILLATORS
HELIUM 4
HELIUM ISOTOPES
HYDROGEN
INTEGRALS
ISOTOPES
LIGHT NUCLEI
LIQUIDS
MOLECULES
MONTE CARLO METHOD
NONMETALS
NUCLEI
ONE-DIMENSIONAL CALCULATIONS
OPTIMIZATION
PATH INTEGRALS
SIMULATION
STABLE ISOTOPES
SUPERFLUIDITY