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- W3048111025 abstract "The parameter derivative of the expectation value of the energy, ∂E/∂p, is a key ingredient in variational Monte Carlo (VMC) wave function optimization methods. In some cases, a naïve 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 naïve 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 ∂E/∂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 ∂E/∂p for VMC optimization techniques." @default.
- W3048111025 created "2020-08-13" @default.
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- W3048111025 date "2020-08-01" @default.
- W3048111025 modified "2023-10-16" @default.
- W3048111025 title "A light weight regularization for wave function parameter gradients in quantum Monte Carlo" @default.
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- W3048111025 doi "https://doi.org/10.1063/5.0004008" @default.
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