Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo.
J Chem Phys
; 154(21): 214110, 2021 Jun 07.
Article
en En
| MEDLINE
| ID: mdl-34240977
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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MEDLINE
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J Chem Phys
Año:
2021
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Article
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Estados Unidos