Journal
AIP ADVANCES
Volume 10, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0004008
Keywords
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Funding
- National Science Foundation [OCI-0725070, ACI-1238993]
- State of Illinois
- National Geospatial-Intelligence Agency
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Computational Materials Sciences program [DE-SC-0020177]
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The parameter derivative of the expectation value of the energy, partial derivative E/partial derivative p, is a key ingredient in variational Monte Carlo (VMC) wave function optimization methods. In some cases, a naive estimate of this derivative suffers from an infinite variance, which inhibits the efficiency of optimization methods that rely on a stable estimate of the derivative. In this work, we derive a simple regularization of the naive estimator, which is trivial to implement in existing VMC codes, has finite variance, and a negligible bias, which can be extrapolated to zero bias with no extra cost. We use this estimator to construct an unbiased, finite variance estimation of partial derivative E/partial derivative p for a multi-Slater-Jastrow trial wave function on the LiH molecule and in the optimization of a multi-Slater-Jastrow trial wave function on the CuO molecule. This regularized estimator is a simple and efficient estimator of partial derivative E/partial derivative p for VMC optimization techniques.
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