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26 April 2024

» arxiv » cond-mat/0611094

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Optimization of many-body wave functions: a route to systematic reduction of the diffusion Monte Carlo fixed-node error
C. J. Umrigar ; Julien Toulouse ; Claudia Filippi ; S. Sorella ; R. G. Hennig ;
Date:	3 Nov 2006
Subject:	Other; Materials Science
Abstract:	We present a simple, robust and highly efficient method for optimizing all the parameters of Jastrow-Slater many-body wave functions used in quantum Monte Carlo calculations. We illustrate the effectiveness of the method in systematically reducing the fixed-node error in diffusion Monte Car lo as the number of Slater determinants in the wave function increases on the small but challenging C$_2$ molecule. The computed well-depth of 6.36(1) eV agrees with the estimated exact value of 6.36(2) eV.
Source:	arXiv, cond-mat/0611094
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