Energy and variance optimization of many-body wave functions.

@article{Umrigar2005EnergyAV,
  title={Energy and variance optimization of many-body wave functions.},
  author={C. Umrigar and C. Filippi},
  journal={Physical review letters},
  year={2005},
  volume={94 15},
  pages={
          150201
        }
}
We present a simple, robust, and efficient method for varying the parameters in a many-body wave function to optimize the expectation value of the energy. The effectiveness of the method is demonstrated by optimizing the parameters in flexible Jastrow factors that include 3-body electron-electron-nucleus correlation terms for the NO2 and decapentaene (C10H12) molecules. The basic idea is to add terms to the straightforward expression for the Hessian of the energy that have zero expectation… Expand
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