Alleviation of the fermion-sign problem by optimization of many-body wave functions

C. J. Umrigar; Julien Toulouse; Claudia Filippi; S. Sorella; R. G. Hennig

doi:10.1103/PhysRevLett.98.110201

Alleviation of the fermion-sign problem by optimization of many-body wave functions

C. J. Umrigar^*, Julien Toulouse, Claudia Filippi, S. Sorella, R. G. Hennig

^*Corresponding author for this work

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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 wave 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 C2 molecule to the experimental accuracy of 0.02 eV.

Original language	English
Article number	110201
Journal	Physical review letters
Volume	98
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevLett.98.110201
Publication status	Published - 15 Mar 2007
Externally published	Yes

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AU - Hennig, R. G.

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AB - 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 wave 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 C2 molecule to the experimental accuracy of 0.02 eV.

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Alleviation of the fermion-sign problem by optimization of many-body wave functions

Abstract

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Erratum: Alleviation of the fermion-sign problem by optimization of many-body wave functions (Physical Review Letters (2007) 98 (110201))

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