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Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo
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DOI：10.1063/5.0052838.png)
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摘要
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We present a version of the T-moves approach for treating nonlocal pseudopotentials in diffusion Monte Carlo, which has much smaller time-step errors than the existing T-moves approaches, while at the same time preserving desirable features such as the upper-bound property for the energy. In addition, we modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error. The latter is applicable not only to pseudopotential calculations but also to all-electron calculations.
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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