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

被引：415

作者：

Umrigar, C. J. ^{[1
]}

Toulouse, Julien

Filippi, Claudia

Sorella, S.

Hennig, R. G.

机构：

[1] Cornell Univ, Ctr Theory, Ithaca, NY 14853 USA

[2] Cornell Univ, Atom & Solid State Phys Lab, Ithaca, NY 14853 USA

[3] Leiden Univ, Inst Lorentz, NL-2333 CA Leiden, Netherlands

[4] INFM, Democritos Natl Simulat Ctr, Trieste, Italy

[5] SISSA, I-34014 Trieste, Italy

[6] Cornell Univ, Ithaca, NY 14853 USA

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 98卷 / 11期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.98.110201

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

共 18 条

[1] Reptation quantum Monte Carlo: A method for unbiased ground-state averages and imaginary-time correlations [J].