Variance-minimization scheme for optimizing Jastrow factors

Drummond, Neil and Needs, R. J. (2005) Variance-minimization scheme for optimizing Jastrow factors. Physical review B, 72 (8). ISSN 1550-235X

[img]
Preview
PDF
e085124.pdf - Published Version

Download (903kB)

Abstract

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.

Item Type:
Journal Article
Journal or Publication Title:
Physical review B
Additional Information:
© 2005 The American Physical Society
Uncontrolled Keywords:
/dk/atira/pure/researchoutput/libraryofcongress/qc
Subjects:
ID Code:
55611
Deposited By:
Deposited On:
10 Jul 2012 08:38
Refereed?:
Yes
Published?:
Published
Last Modified:
24 Nov 2020 01:59