Energy and variance optimization of many body wave functions
Abstract
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 that are zero when the integrals are performed exactly, but that cancel much of the statistical fluctuations for a finite Monte Carlo sample. The method is compared to what is currently the most popular method for optimizing many-body wave functions, namely minimization of the variance of the local energy. The most efficient wave function is obtained by optimizing a linear combination of the energy and the variance.
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