Foundations of optimal tuning in solids via localized orbitals

ORAL

Abstract

Electronic structure theory dictates that addition or removal of an electron in solids may be performed equivalently in a single periodic cell or over multiple replicas of cells. This principle leads to concepts of localized orbital, notably Wannier orbitals. It also forms the foundation of optimal tuning strategies in solids. Here, we discuss a framework for understanding and analyzing optimal tuning in solids from the perspective of density functional theory.

*This work was supported via US-Israel NSF-Binational Science Foundation (BSF) Grant DMR-1708892 and by the Israel Science Foundation. T.G. and L.K. were supported by an Australian Research Council (ARC) Discovery Project (DP200100033). T.G. was supported by an ARC Future Fellowship (FT210100663). L.K. was additionally supported by the Aryeh and Mintzi Katzman Professorial Chair and the Helen and Martin Kimmel Award for Innovative Investigation.

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Presenters

  • Guy Ohad

    • Weizmann Institute of Science

Authors

  • Guy Ohad

    • Weizmann Institute of Science

  • Jeffrey B Neaton

    • Dept. of Physics, UC Berkeley; Materials Sciences Division, LBNL; Kavli Energy NanoScience Institute, UC Berkeley
    • Lawrence Berkeley National Laboratory and UC-Berkeley
    • Lawrence Berkeley National Laboratory

  • Tim Gould

    • Griffith University

  • Leeor Kronik

    • Weizmann Institute of Science