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

C. J. Umrigar, Julien Toulouse, Claudia Filippi, S. Sorella, and R. G. Hennig
Phys. Rev. Lett. 98, 110201 – Published 15 March 2007; Erratum Phys. Rev. Lett. 99, 179902 (2007)

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.

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  • Received 3 November 2006

DOI:https://doi.org/10.1103/PhysRevLett.98.110201

©2007 American Physical Society

Erratum

Erratum: Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions [Phys. Rev. Lett. 98, 110201 (2007)]

C. J. Umrigar, Julien Toulouse, Claudia Filippi, S. Sorella, and R. G. Hennig
Phys. Rev. Lett. 99, 179902 (2007)

Authors & Affiliations

C. J. Umrigar1, Julien Toulouse1, Claudia Filippi2, S. Sorella3, and R. G. Hennig4

  • 1Theory Center and Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA
  • 2Instituut Lorentz, Universiteit Leiden, Niels Bohrweg 2, Leiden, NL-2333 CA, The Netherlands
  • 3INFM-Democritos National Simulation Centre, and SISSA, Trieste, Italy
  • 4Materials Science and Engineering, Cornell University, Ithaca, New York 14853, USA

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Issue

Vol. 98, Iss. 11 — 16 March 2007

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