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Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method.

Authors :
Ichibha, Tom
Nikaido, Yutaka
Bennett, M. Chandler
Krogel, Jaron T.
Hongo, Kenta
Maezono, Ryo
Reboredo, Fernando A.
Source :
Journal of Chemical Physics. 10/28/2023, Vol. 159 Issue 16, p1-13. 13p.
Publication Year :
2023

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 Bennett et al. [J. Chem. Theory Comput. 18, 828 (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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
159
Issue :
16
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
173336073
Full Text :
https://doi.org/10.1063/5.0175381