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

Research output: Contribution to journal › Article › Academic › peer-review

452 Citations (Scopus)

57 Downloads (Pure)

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

Access to Document

10.1103/PhysRevLett.98.110201

erratumFinal published version, 23.3 KB
allevationFinal published version, 192 KB

Cite this

@article{21df8794ea15413c9f6c1116bb786854,

title = "Alleviation of the fermion-sign problem by optimization of many-body wave functions",

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.",

author = "Umrigar, \{C. J.\} and Julien Toulouse and Claudia Filippi and S. Sorella and Hennig, \{R. G.\}",

year = "2007",

month = mar,

day = "15",

doi = "10.1103/PhysRevLett.98.110201",

language = "English",

volume = "98",

journal = "Physical review letters",

issn = "0031-9007",

publisher = "American Physical Society",

number = "11",

}

TY - JOUR

T1 - Alleviation of the fermion-sign problem by optimization of many-body wave functions

AU - Umrigar, C. J.

AU - Toulouse, Julien

AU - Filippi, Claudia

AU - Sorella, S.

AU - Hennig, R. G.

PY - 2007/3/15

Y1 - 2007/3/15

N2 - 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.

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.

UR - https://www.scopus.com/pages/publications/33947227272

U2 - 10.1103/PhysRevLett.98.110201

DO - 10.1103/PhysRevLett.98.110201

M3 - Article

AN - SCOPUS:33947227272

SN - 0031-9007

VL - 98

JO - Physical review letters

JF - Physical review letters

IS - 11

M1 - 110201

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

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

Cite this