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

ORAL

Abstract

Locality errors associated with semilocal pseudopotentials have hampered the application of the diffusion Monte Carlo (DMC) method to transition metal oxides and related compounds. In response, we developed locality error free effective core potentials (named OPH23) based on the pseudoHamiltonian framework for 3d transition metal elements from Cr to Zn. Our carefully optimized OPH23 potentials exhibit transferability errors comparable to ccECP, the state-of-the-art semilocal pseudopotential for DMC, at the quantum chemistry level. Due to the lack of locality errors, OPH23 should exceed semilocal pseudopotentials in accuracy with DMC.

In our presentation, we will explain the theory behind our OPH23 potentials and discuss the transferability errors. The accompanying manuscript has been approved for publication in The Journal of Chemical Physics and is available on arXiv (https://arxiv.org/abs/2310.08238).

* The work in ORNL (TI, CB, JK and FR) 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 (JP19K05029, JP21K03400, JP22H02170, and JP23H04623), and the Air Force Office of Scientific Research, United States (Award Numbers: FA2386-22-1-4065).R.M. is grateful for financial supports from MEXT-KAKENHI (JP22H05146, JP21K03400 and JP19H04692), from the Air Force Office of Scientific Research (AFOSR-AOARD/FA2386-17-1-4049;FA2386-19-1-4015), and from JSPS Bilateral Joint Projects (JPJSBP120197714). An award of computer time was provided by the Innovative and Novel Computational Impacton 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 DE-AC05-00OR22725. This research also used resources of the Research Centerfor Advanced Computing Infrastructure (RCACI) at JAIST.

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Publication: https://arxiv.org/abs/2310.08238

Presenters

  • Tomohiro Ichibha

    Japan Advanced Institute of Science and Technology, Oak Ridge National Laboratory

Authors

  • Tomohiro Ichibha

    Japan Advanced Institute of Science and Technology, Oak Ridge National Laboratory