A variance-minimization scheme for optimizing Jastrow factors

Details A variance-minimization scheme for optimizing Jastrow factors A variance-minimization scheme for optimizing Jastrow factors

2005-05-10

arxiv.org/abs/physics/0505072v1

Phys. Rev. B 72, 085124 (2005).

Physics

Computational Physics

19 pages; 12 figures

Scientific paper

10.1103/PhysRevB.72.085124

We describe a new 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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