A Biased Monte Carlo Scheme for Zeolite Structure Solution

Details A Biased Monte Carlo Scheme for Zeolite Structure Solution A Biased Monte Carlo Scheme for Zeolite Structure Solution

1998-09-04

arxiv.org/abs/cond-mat/9809085v2

J. Chem. Phys., 110(3) (1999) 1754

Physics

Condensed Matter

Statistical Mechanics

RevTeX, 28 pages, 10 PS figures. J. Chem. Phys., to appear

Scientific paper

10.1063/1.477812

We describe a new, biased Monte Carlo scheme to determine the crystal
structures of zeolites from powder diffraction data. We test the method on all
publicly known zeolite materials, with success in all cases. We show that the
method of parallel tempering is a powerful supplement to the biased Monte
Carlo.

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