Variance-minimization scheme for optimizing Jastrow factors

被引:129
作者
Drummond, ND [1 ]
Needs, RJ [1 ]
机构
[1] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England
来源
PHYSICAL REVIEW B | 2005年 / 72卷 / 08期
关键词
D O I
10.1103/PhysRevB.72.085124
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We describe a scheme for optimizing many-electron trial wave functions by minimizing the unreweighted variance of the energy using stochastic integration and correlated-sampling techniques. The scheme is restricted to parameters that are linear in the exponent of a Jastrow correlation factor, which are the most important parameters in the wave functions we use. The scheme is highly efficient and allows us to investigate the parameter space more closely than has been possible before. We search for multiple minima of the variance in the parameter space and compare the wave functions obtained using reweighted and unreweighted variance minimization.
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页数:13
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