A biased Monte Carlo scheme for zeolite structure solution

Authors
Falcioni, M Deem, MW
Citation
M. Falcioni et Mw. Deem, A biased Monte Carlo scheme for zeolite structure solution, J CHEM PHYS, 110(3), 1999, pp. 1754-1766
Citations number
47
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
110
Issue
3
Year of publication
1999
Pages
1754 - 1766
Database
ISI
SICI code
0021-9606(19990115)110:3<1754:ABMCSF>2.0.ZU;2-E
Abstract
We describe a new, biased Monte Carlo scheme to determine the crystal struc tures of zeolites from powder diffraction data. We test the method on all p ublicly known zeolite materials, with success in all cases. We show that th e method of parallel tempering is a powerful supplement to the biased Monte Carlo. (C) 1999 American Institute of Physics. [S0021-9606(99)50503-5].