Selectively localized Wannier functions

ORAL

Abstract

Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as real-space representations of electronic structure in periodic systems. In this talk we discuss selectively localized Wannier functions (SLWF) which allow localization of a particular subset of orbitals of interest, and also enable the fixing of orbital centers and ensuring the preservation of point-group symmetries. Applications of our method to GaAs, SrMnO$_3$, and Co demonstrate that SLWF can offer improvements over standard techniques, especially in beyond DFT methods.

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Authors

  • Runzhi Wang

    • Columbia University

  • Emanuel Lazar

    • University of Pennsylvania

  • Hyowon Park

    • University of Illionis at Chicago
    • University of Illinois at Chicago

  • Andrew Millis

    • Columbia University
    • Department of Physics, Columbia University, New York, New York 10027, USA
    • Departemtn of Physics, Columbia University
    • Dept. of Physics, Columbia Univ.

  • Chris Marianetti

    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Departemtn of Applied Physics and Applied Math, Columbia University
    • Columbia University
    • Columbia Univ