Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 27, 2023
- Source ID
- 10.1063/5.0175381
Entities
People
- Fernando A Reboredo
- Jaron T Krogel
- Kenta Hongo
- M. Chandler Bennett
- Ryo Maezono
- Tom Ichibha
- Yutaka Nikaido
Organizations
- Air Force Office of Scientific Research
- Japan Advanced Institute of Science and Technology
- Japan Society for the Promotion of Science
- Ministry of Education, Culture, Sports, Science and Technology
- Oak Ridge National Laboratory
- Office of Basic Energy Sciences