Constructing Wannier functions with automatically selected trial orbitals

ORAL

Abstract

Maximally localized Wannier functions (MLWFs) are widely used in electronic structure theory. Some applications include analysis of chemical bonding, electric polarization, orbital magnetization, and Wannier interpolation. The state of the art method for constructing MLWFs of $N$ composite bands is based on the method of Marzari and Vanderbilt (MV)\footnote{Marzari, N., and D. Vanderbilt Phys. Rev. B 56, 12847 (1997).} and is implemented in the Wannier90 code. One of the practical difficulties in constructing Wannier functions using the MV method is choosing $N$ trial orbitals with roughly the same angular character and location as the target $N$ Wannier functions. We avoid this practical difficulty with a new scheme, by starting from a large set ($M$, larger than $N$) of lowest lying atomic orbitals and then selecting an optimal subspace of $N$ trial orbitals as a starting point. We investigate this approach on silicon structures of varying complexity, as well as the topological insulator Bi$_2$Se$_3$ where construction of Wannier functions for occupied electronic states is especially hard.

*This work was supported by NSF Grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility.

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Authors

  • Jamal I. Mustafa

    • University of California at Berkeley, Lawrence Berkeley National Lab

  • Sinisa Coh

    • University of California at Berkeley, Lawrence Berkeley National Lab
    • UC Berkeley, Lawrence Berkeley National Laboratory
    • UC Berkeley physics

  • Marvin L. Cohen

    • University of California at Berkeley, Lawrence Berkeley National Lab
    • UC Berkeley and Lawrence Berkeley National Lab
    • UC Berkeley, Lawrence Berkeley National Laboratory
    • UC Berkeley physics/ LBNL MSD

  • Steven G. Louie

    • University of California at Berkeley, Lawrence Berkeley National Lab
    • University of California - Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley; Materials Sciences Divisions, Lawrence Berkeley National Laboratory
    • Univ of California - Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, UC Berkeley and Lawrence Berkeley National Lab
    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Lab, Berkeley, CA 94720, USA
    • UC Berkeley physics/ LBNL MSD