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arXiv · 2310.08238

Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method

Tom Ichibha·Yutaka Nikaido·M. Chandler Bennett·Jaron T. Krogel·Kenta Hongo·Ryo Maezono·Fernando A. Reboredo
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Abstract

Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials, pseudo-Hamiltonians, for transition metals ranging from Cr to Zn. We have modified a procedure published by some of us in [M.C. Bennett et al, JCTC 18 (2022)]. We carefully optimized our pseudo-Hamiltonians and achieved transferability errors comparable to the best semilocal pseudopotentials used with DMC but without incurring in locality errors. Our pseudo-Hamiltonian set (named OPH23) bears the potential to significantly improve the accuracy of many-body-first-principles calculations in fundamental science research of complex materials involving transition metals.

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Tom Ichibha, Yutaka Nikaido, M. Chandler Bennett, Jaron T. Krogel, Kenta Hongo, Ryo Maezono, Fernando A. Reboredo. 2023-10-12. Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method. https://doi.org/10.1063/5.0175381

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