Rights statement: © 2005 The American Physical Society
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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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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 -