Self-adaptive quadrature and numerical path integration

Citation
D. Sabo et al., Self-adaptive quadrature and numerical path integration, J CHEM PHYS, 113(7), 2000, pp. 2522-2529
Citations number
33
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
7
Year of publication
2000
Pages
2522 - 2529
Database
ISI
SICI code
0021-9606(20000815)113:7<2522:SQANPI>2.0.ZU;2-S
Abstract
In the present paper we explore the use of generalized Gaussian quadrature methods in the context of equilibrium path integral applications. Using mom ent techniques, we devise a compact, self-adaptive approach for use in conj unction with selected classes of interaction potentials. We demonstrate tha t, when applicable, the resulting approach reduces appreciably the number o f potential energy evaluations required in equilibrium path integral simula tions. (C) 2000 American Institute of Physics. [S0021-9606(00)00131-8].