In Situ Pseudopotentials: Calculating pseudopotentials using all-electron theory for solid

ORAL

Abstract

We present a general method of constructing in situ pseodopotentials from first-principles, all-electron, and full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at low-temperature equilibrium volume. The essential steps of the method involve (i) calculating an all-electron Kohn-Sham eigenstate, (ii) replacing the oscillating part of the wave function (inside the muffin-tin spheres) of this state with a smooth function, (iii) representing the smooth wave function in a Fourier series, and (iv) inverting the Kohn−Sham equation, to extract the pseudopotential that produces the state generated in steps (i)−(iii). It is shown that an in situ pseudopotential can reproduce an all-electron full-potential eigenvalue up to the sixth significant digit. A comparison of the all-electron theory, in situ pseudopotential theory, and the standard nonlocal pseudopotential theory demonstrates good agreement, e.g., in the energy dispersion of the 3s band state.

*We acknowledge support from the Swedish Research Council, the Knut and Alice Wallenberg Foundation, the Foundation for Strategic Research, the Swedish Energy Agency, the European Research Council (854843-FASTCORR), and eSSENCE. The calculations were performed on the SNIC infrastructure for high performance computing.

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Publication: K. Björnson, J. M. Wills, M. Alouani, O. Grånäs, P. Thunström, C. S. Ong, and O. Eriksson, In Situ Pseudopotentials for Electronic Structure Theory, J. Phys. Chem. C 125, 15103 (2021).

Presenters

  • Chin Shen Ong

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Department of Physics and Astronomy, Uppsala University

Authors

  • Chin Shen Ong

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Department of Physics and Astronomy, Uppsala University

  • Kristofer Björnson

    • Department of Physics and Astronomy, Uppsala University) (Department of Physics and Astronomy, Uppsala University

  • Vladislav Borisov

    • Department of Physics and Astronomy, Uppsala University, Sweden
    • Department of Physics and Astronomy, Uppsala University

  • John M Wills

    • Los Alamos Natl Lab

  • Mebarek Alouani

    • Institut de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg

  • Oscar Grånäs

    • Uppsala University
    • Department of Physics and Astronomy, Uppsala University

  • Patrik Thunström

    • Department of Physics and Astronomy, Uppsala University, Sweden
    • Department of Physics and Astronomy, Uppsala University

  • Olle Eriksson

    • Uppsala University
    • Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden
    • Department of Physics and Astronomy, Uppsala University, Sweden
    • Department of Physics and Astronomy, Uppsala University and School of Science and Technology, Örebro University