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

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.

Original languageEnglish
Article number164114
JournalJournal of Chemical Physics
Volume159
Issue number16
DOIs
StatePublished - Oct 28 2023

Funding

This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). The work in ORNL (T.I., M.C.B., J.T.K., and F.A.R.) was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. K.H. is grateful for financial support from MEXT-KAKENHI, Japan (Grant Nos. JP19K05029, JP21K03400, JP22H02170, and JP23H04623), and the Air Force Office of Scientific Research, United States (Award No. FA2386-22-1-4065). R.M. is grateful for financial supports from MEXT-KAKENHI (Grant Nos. JP22H05146, JP21K03400, and JP19H04692), from the Air Force Office of Scientific Research (AFOSR-AOARD Grant Nos. FA2386-17-1-4049 and FA2386-19-1-4015), and from JSPS Bilateral Joint Projects (Grant No. JPJSBP120197714). An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used computational resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract No. DE-AC05-00OR22725. This research also used resources of the Research Center for Advanced Computing Infrastructure (RCACI) at JAIST.

FundersFunder number
AFOSR-AOARDFA2386-19-1-4015, FA2386-17-1-4049
MEXT-KAKENHIJP19K05029, JP21K03400, JP23H04623, JP22H02170
U.S. Department of Energy
Air Force Office of Scientific ResearchJP19H04692, JP22H05146, FA2386-22-1-4065
Office of ScienceDE-AC05-00OR22725
Basic Energy Sciences
Oak Ridge National Laboratory
Division of Materials Sciences and Engineering
Japan Society for the Promotion of ScienceJPJSBP120197714

    Fingerprint

    Dive into the research topics of 'Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method'. Together they form a unique fingerprint.

    Cite this