We present a cost-effective method to calculate growth factors for correction Diffusion Quantum Monte Carlo (DQMC). Correction DQMC has been shown to reduce both time step error and statistical error. We describe the evolution of the correction method implemented first with basic DQMC, followed by Importance Sampling DQMC with walker cancellation, Importance Sampling DQMC with growth factors, and this new method. We illustrate the approach with simple systems and then compare electronic ground state energy results with highly accurate Be energy calculations. The result shows that that the revised correction method is much faster while retaining accuracy and precision.

Cost-effective method to calculate growth factors in correction DQMC

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ACS Fall 2022

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