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.

Alleviation of the fermion-sign problem by optimization of many-body wave functions / Umrigar, Cj; Toulouse, J; Filippi, C; Sorella, S; Hennig, Rg. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 98:11(2007), pp. 1-4. [10.1103/PhysRevLett.98.110201]

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

Sorella, S;
2007-01-01

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.
2007
98
11
1
4
110201
https://arxiv.org/abs/cond-mat/0611094
Umrigar, Cj; Toulouse, J; Filippi, C; Sorella, S; Hennig, Rg
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/14479
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