EJ ENSEMBLE MOMENTUM SAMPLING

被引：21

作者：

DUMONT, RS

机构：

[1] Department of Chemistry, McMaster University, Hamilton, Ontario

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 12期

关键词：

ALGORITHMS; ANALYTICAL SOLUTION; ANGULAR MOMENTUM; ATOMS; CARTESIAN COORDINATES; CENTERâOFâMASS SYSTEM; DELTA FUNCTION; DISTRIBUTION; ENSEMBLE; GAUSS FUNCTION; KINETIC ENERGY; LINEAR MOMENTUM; MICROCANONICAL ENSEMBLE; MOLECULES; NONLINEAR PROBLEMS; PHASE SPACE; SAMPLING; TOTAL ENERGY SYSTEMS;

D O I：

10.1063/1.461197

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：

The "EJ" ensemble (i.e., ensemble with fixed total energy and angular momentum) momentum sampling algorithm recently proposed by Nyman et al. [J. Chem. Phys. 93, 6767 (1990)] is verified to give correctly distributed atomic momenta. The proof is based on explicit analytic determination of the atomic momentum distribution generated by the algorithm. The simpler case of microcanonical momentum sampling is also treated using similar methodology.

引用

页码：9172 / 9175

页数：4

共 5 条

[1] DUMONT RS, IN PRESS J CHEM PHYS
[2] EFFICIENT MICROCANONICAL SAMPLING FOR A PRESELECTED TOTAL ANGULAR-MOMENTUM
NYMAN, G
NORDHOLM, S
SCHRANZ, HW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (09) : 6767 - 6773
[3] REICHL LE, 1980, MODERN COURSE STATIS, P144
[4] AN EFFICIENT MICROCANONICAL SAMPLING PROCEDURE FOR MOLECULAR-SYSTEMS
SCHRANZ, HW
NORDHOLM, S
NYMAN, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (02) : 1487 - 1498
[5] EFFICIENT MICROCANONICAL SAMPLING METHOD
SEVERIN, ES
FREASIER, BC
HAMER, ND
JOLLY, DL
NORDHOLM, S
[J]. CHEMICAL PHYSICS LETTERS, 1978, 57 (01) : 117 - 120

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