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Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions

Open access
Umrigar, C. J., Toulouse, Julien, Filippi, Claudia, Sorella, S., Hennig, R. G.·2007·Physical Review Letters
DOI 10.1103/physrevlett.98.110201
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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 C(2) molecule to the experimental accuracy of 0.02 eV.

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Metadata

Authors
Umrigar, C. J., Toulouse, J., Filippi, C., Sorella, S., & Hennig, R. G.
Venue
Physical Review Letters
Publisher
American Physical Society (APS)
Published
2007-03-15
Volume
98
Issue
11
Pages
110201-110201
ISSN
  • 0031-9007 (ISSN-L)
  • 1079-7114
DOI
10.1103/physrevlett.98.110201
OpenAlex
W1975123852
Cited by
499
References
0
FWCI
16.50
Type
journal article
Language
en
Open access
green

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CoChat. (2026). Citation check: Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions. https://app.cochat.ai/papers/10.1103/physrevlett.98.110201
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Umrigar, C. J., Toulouse, J., Filippi, C., Sorella, S., & Hennig, R. G. (2007). Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions. Physical Review Letters. https://doi.org/10.1103/physrevlett.98.110201

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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.