Alleviation of the Fermion-sign problem by optimization of many-body wave functions
Other Condensed Matter
2009-11-11 v2 Materials Science
Abstract
We present a simple, robust and highly efficient method for optimizing all parameters of many-body wave functions in quantum Monte Carlo calculations, applicable to continuum systems and lattice models. Based on a strong zero-variance principle, diagonalization of the Hamiltonian matrix in the space spanned by the wav e function and its derivatives determines the optimal parameters. It systematically reduces the fixed-node error, as demonstrated by the calculation of the binding energy of the small but challenging C molecule to the experimental accuracy of 0.02 eV.
Keywords
Cite
@article{arxiv.cond-mat/0611094,
title = {Alleviation of the Fermion-sign problem by optimization of many-body wave functions},
author = {C. J. Umrigar and Julien Toulouse and Claudia Filippi and S. Sorella and R. G. Hennig},
journal= {arXiv preprint arXiv:cond-mat/0611094},
year = {2009}
}