A path integral ground state method

被引：180

作者：

Sarsa, A ^{[1
]}

Schmidt, KE

Magro, WR

机构：

[1] Arizona State Univ, Dept Phys & Astron, Tempe, AZ 85287 USA

[2] Kick & Associates Inc, Champaign, IL 61820 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 04期

关键词：

D O I：

10.1063/1.481926

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ground state expectation values are obtained by using a path integral ground state Monte Carlo method. The method allows calculations of ground state expectation values without the extrapolations often used with Green's function and diffusion Monte Carlo methods. We compare our results with those of Green's function Monte Carlo by calculating some ground state properties of the van der Waals complex He2Cl2 as well as the infinite systems liquid and solid He-4. Advantages and disadvantages of the present method with respect to previous ones are discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)00328-7].

引用

页码：1366 / 1371

页数：6

共 30 条

[1] QUANTUM CHEMISTRY BY RANDOM-WALK - H2P,H+3D3H1A'1,H-23-SIGMA+U,H-41-SIGMA+G,BE1S [J].

ANDERSON, JB .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) :4121-4127

[2] RANDOM-WALK SIMULATION OF SCHRODINGER EQUATION - H+3 [J].

ANDERSON, JB .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (04) :1499-1503

[3] AB-INITIO CALCULATIONS FOR HELIUM - A STANDARD FOR TRANSPORT PROPERTY MEASUREMENTS [J].

AZIZ, RA ;

JANZEN, AR ;

MOLDOVER, MR .

PHYSICAL REVIEW LETTERS, 1995, 74 (09) :1586-1589

[4] HE2CL2 AND HE3CL2 VANDERWAALS CLUSTERS - A QUANTUM MONTE-CARLO STUDY [J].

BACIC, Z ;

KENNEDYMANDZIUK, M ;

MOSKOWITZ, JW ;

SCHMIDT, KE .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (09) :6472-6480

[5] Molecular clusters: Structure and dynamics of weakly bound systems [J].

Bacic, Z ;

Miller, RE .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :12945-12959

[6] MONTE-CARLO ALGORITHMS FOR EXPECTATION VALUES OF COORDINATE OPERATORS [J].

BARNETT, RN ;

REYNOLDS, PJ ;

LESTER, WA .

JOURNAL OF COMPUTATIONAL PHYSICS, 1991, 96 (02) :258-276

[7] Reptation quantum Monte Carlo: A method for unbiased ground-state averages and imaginary-time correlations [J].

Baroni, S ;

Moroni, S .

PHYSICAL REVIEW LETTERS, 1999, 82 (24) :4745-4748

[8] TREATMENT OF RIGID BODIES BY DIFFUSION MONTE-CARLO - APPLICATION TO THE PARA-H2...H2O AND ORTHO-H2...H2O CLUSTERS [J].

BUCH, V .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (01) :726-729

[9] DEVELOPMENT OF A PURE DIFFUSION QUANTUM MONTE-CARLO METHOD USING A FULL GENERALIZED FEYNMAN-KAC FORMULA .2. APPLICATIONS TO SIMPLE SYSTEMS [J].

CAFFAREL, M ;

CLAVERIE, P .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) :1100-1109

[10] DEVELOPMENT OF A PURE DIFFUSION QUANTUM MONTE-CARLO METHOD USING A FULL GENERALIZED FEYNMAN-KAC FORMULA .1. FORMALISM [J].

CAFFAREL, M ;

CLAVERIE, P .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) :1088-1099

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