PATH-INTEGRAL MONTE-CARLO SIMULATIONS - STUDY OF THE EFFICIENCY OF ENERGY ESTIMATORS

• Type: Article in International Scientific Journal
• Date: 1995

Authors

FERNANDES, PA (Author) Other; CARVALHO, AP (Author) Other; RAMALHO, JPP (Author) Other

Journal

Title: Journal of Chemical Physics

Vol. 103

Pages: 5720-5724

ISSN: 0021-9606

Publisher: American Institute of Physics

Indexing

ISI Web of Knowledge - 10 Citations

Scopus - 11 Citations

Scientific classification

FOS: Natural sciences > Physical sciences

Other information

Authenticus ID: P-001-G80

DOI: 10.1063/1.470554

Abstract (EN): This article presents a study of the relative efficiency of two commonly used energy estimators for path integral Monte Carlo (MC) simulations; the Barker estimator and the virial estimator. Two different path integral MC algorithms are considered; the simple algorithm augmented with whole chain moves and the normal-mode algorithm. The behavior of the two estimators is analyzed in some model systems and the suitability of its application is discussed, considering the general characteristics of the systems to be simulated. It is concluded that there is no obvious choice when it comes to decide which estimator to use. Instead, each one may be the most appropriate depending on the specific conditions of the simulation. Identical conclusions are drawn for both algorithms considered here. For low temperature systems or with high gradient potentials, where quantum effects are more significant, the Barker estimator is to be preferred as the variance of the mean energy is smaller. On the other hand, for high temperature systems or with low gradient potentials, where quantum effects are less significant, the virial estimator has a smaller variance of the mean energy. (C) 1995 American Institute of Physics.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 5