PATH-INTEGRAL THEORY - AN IMPROVED SIMULATION FOR THE FORCES IN SEMICLASSIC SYSTEMS

Authors
Citation
Jj. Morales, PATH-INTEGRAL THEORY - AN IMPROVED SIMULATION FOR THE FORCES IN SEMICLASSIC SYSTEMS, Journal of computational chemistry, 14(6), 1993, pp. 728-735
Citations number
26
Categorie Soggetti
Chemistry
ISSN journal
01928651
Volume
14
Issue
6
Year of publication
1993
Pages
728 - 735
Database
ISI
SICI code
0192-8651(1993)14:6<728:PT-AIS>2.0.ZU;2-B
Abstract
A method is proposed for calculating the forces in path integral theor y and tested on semiclassic systems. It takes the range of the classic and quantum interactions into account and uses a second table within the neighbors table for the nearest neighbors. This method is found to be much more efficient than either the standard direct method or the traditional neighbors table, the efficiency increasing with the size o f the system. The method can also be applied to clusters whose interac tion centers are much farther apart than the distances between two con secutive members of the cluster.