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Variance-minimization scheme for optimizing Jastrow factors

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Variance-minimization scheme for optimizing Jastrow factors. / Drummond, Neil; Needs, R. J.
In: Physical review B, Vol. 72, No. 8, 085124, 18.08.2005.

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Drummond N, Needs RJ. Variance-minimization scheme for optimizing Jastrow factors. Physical review B. 2005 Aug 18;72(8):085124. doi: 10.1103/PhysRevB.72.085124

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Drummond, Neil ; Needs, R. J. / Variance-minimization scheme for optimizing Jastrow factors. In: Physical review B. 2005 ; Vol. 72, No. 8.

Bibtex

@article{83c20f8d03ca488c86ec47b4657e64c0,
title = "Variance-minimization scheme for optimizing Jastrow factors",
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.",
author = "Neil Drummond and Needs, {R. J.}",
note = "{\textcopyright} 2005 The American Physical Society",
year = "2005",
month = aug,
day = "18",
doi = "10.1103/PhysRevB.72.085124",
language = "English",
volume = "72",
journal = "Physical review B",
issn = "1550-235X",
publisher = "AMER PHYSICAL SOC",
number = "8",

}

RIS

TY - JOUR

T1 - Variance-minimization scheme for optimizing Jastrow factors

AU - Drummond, Neil

AU - Needs, R. J.

N1 - © 2005 The American Physical Society

PY - 2005/8/18

Y1 - 2005/8/18

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevB.72.085124

DO - 10.1103/PhysRevB.72.085124

M3 - Journal article

VL - 72

JO - Physical review B

JF - Physical review B

SN - 1550-235X

IS - 8

M1 - 085124

ER -