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Pseudopotential locality errors have hampered the applications of thediffusion Monte Carlo (DMC) method in materials containing transition metals,in particular oxides. We have developed locality error free effective corepotentials, 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 achievedtransferability errors comparable to the best semilocal pseudopotentials usedwith DMC but without incurring in locality errors. Our pseudo-Hamiltonian set(named OPH23) bears the potential to significantly improve the accuracy ofmany-body-first-principles calculations in fundamental science research ofcomplex materials involving transition metals.

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