Electron-phonon coupling from the <i>GW</i> method: Linear-response perturbation theory

ORAL

Abstract

We have developed a new theoretical and computational method to calculate electron-phonon coupling from first principles, based on the GW method that includes quasiparticle self-energy effects. This GW perturbation theory (GWPT) applies monochromatic (fixed wavevector) phonon perturbations to the electron self-energy, using linear response theory, to calculate the electron-phonon matrix elements including many-electron effects. GWPT shares a similar spirit as density-functional perturbation theory but goes beyond the independent-particle picture. The GWPT method naturally scales linearly with the number of phonon modes, therefore largely reduces the computation costs, and increases the accuracy compared with frozen-phonon technique. We will present the general formalism, the implementation of GWPT, and apply the method to several physical systems.

*This work is supported by the Theory of Materials Program at the Lawrence Berkeley National Laboratory through the Office of Basic Energy Sciences, U.S. Department of Energy under Contract No. DE-AC02-05CH11231, and by the National Science Foundation under Grant No. DMR-1508412. Computational resources h

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Presenters

  • Zhenglu Li

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics Department, University of California Berkeley and Lawrence Berkeley National Lab

Authors

  • Zhenglu Li

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics Department, University of California Berkeley and Lawrence Berkeley National Lab

  • Gabriel Antonius

    • Physics, Univ of California - Berkeley
    • Univ of California - Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Lab
    • Physics, UC Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Meng Wu

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics Department, University of California Berkeley and Lawrence Berkeley National Lab
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab

  • Felipe da Jornada

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, Univ of California - Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab

  • Steven Louie

    • Physics, University of California, Berkeley
    • University of California, Berkeley
    • Physics, Univ of California - Berkeley
    • Univ of California - Berkeley
    • Physics, UC Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • Physics Department, University of California Berkeley and Lawrence Berkeley National Lab
    • Department of physics, University of California - Berkeley
    • Lawrence Berkeley National Lab and University of California - Berkeley
    • Materials Sciences Division, Lawrence Berkeley National Laboratory & Department of Physics, University of California at Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley