A new generation of effective core potentials from correlated and spin-orbit calculations: selected heavy elements

ORAL

Abstract

We generate new correlation consistent effective core potentials (ccECPs) for the elements I, Bi, Ag, Au, Pd, Ir, Mo, Te and W with 4d, 5d, 6s and 6p valence spaces. These ccECPs are given as a sum of averaged spin-orbit (AREP) and effective spin-orbit (SO) terms. The construction involves several steps with increasing refinements in corresponding calculations of all-electron atoms using Coupled Cluster methods and optimizations of objective functions that include weighted atomic spectra, norm-conservations, spin-orbit effects and molecular binding curves for hydride and oxide dimers. The constructed ccECPs provide a consistent accuracy for valence-only calculations for these elements with significant improvements compared to previous tables. Our study confirms the importance of the AREP part in determining the overall accuracy in subsequent calculations such as trial wave functions in quantum Monte Carlo calculations.

*This work has been supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials.This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.This paper describes objective technical results and analysis. Any subjective views or opinions that might be expressed in the paper do not necessarily represent the views of the U.S. Department of Energy or the United States Government.Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear

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Presenters

  • Benjamin E Kincaid

    • North Carolina State University

Authors

  • Benjamin E Kincaid

    • North Carolina State University

  • Guangming Wang

    • North Carolina State University

  • Haihan Zhou

    • North Carolina State University

  • Abdulgani Annaberdiyev

    • North Carolina State University

  • Michael C Bennett

    • Material Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Lab

  • Jaron T Krogel

    • Oak Ridge National Lab

  • Lubos Mitas

    • North Carolina State University