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Phys. Rev. Lett. 98, 110201 (2007) [4 pages]

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

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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

See Also: Erratum

Received 3 November 2006; published 15 March 2007

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 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.98.110201
DOI:
10.1103/PhysRevLett.98.110201
PACS:
02.70.Ss, 31.10.+z, 31.25.Qm

See Also

Erratum: C. J. Umrigar, Julien Toulouse, Claudia Filippi, S. Sorella, and R. G. Hennig, Erratum: Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions [Phys. Rev. Lett. 98, 110201 (2007)], Phys. Rev. Lett. 99, 179902 (2007).

 
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