Variance-minimization scheme for optimizing Jastrow factors

@article{Drummond2005VarianceminimizationSF,
  title={Variance-minimization scheme for optimizing Jastrow factors},
  author={N. Drummond and R. Needs},
  journal={Physical Review B},
  year={2005},
  volume={72},
  pages={085124}
}
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… Expand
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References

SHOWING 1-8 OF 8 REFERENCES
CASINO version 1.7 User Manual ͑University of Cambridge
  • CASINO version 1.7 User Manual ͑University of Cambridge
  • 2003
J. Chem. Phys. Phys. Rev. Lett
  • J. Chem. Phys. Phys. Rev. Lett
Jastrow factor, we mean a flexible Jastrow factor that can be successfully optimized by variance minimization ͑i.e., not over-parametrized͒
  • Jastrow factor, we mean a flexible Jastrow factor that can be successfully optimized by variance minimization ͑i.e., not over-parametrized͒
Phys. Rev. B
  • Phys. Rev. B
Phys. Rev. B
  • Phys. Rev. B
Phys. Rev. Lett
  • Phys. Rev. Lett
Rev. Mod. Phys
  • Rev. Mod. Phys