GW and GW-BSE Methods with Broken Time Reversal Symmetry and Their Applications in Magnetic Systems

ORAL

Abstract

The ab initio GW and GW-BSE methods based on many-body perturbation theory (MBPT) play an important role in understanding and predicting the electronic and optical properties of materials. However, broken time-reversal symmetry in magnetic systems poses difficulties in both the formalism and its implementation. Moreover, a Hubbard onsite Coulomb interaction at the DFT level will introduce ambiguous starting point for MBPT calculations. In this work, we extend the GW and GW-BSE methods to systems with broken time-reversal symmetry and strong spin-orbit coupling, and avoid the double-counting issue from the onsite Coulomb potential. This method can be applied to complex magnetic systems or reduced-dimensional systems such as 2D magnets.

*This work was supported by NSF Grant No. DMR-1508412, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by the the NSF through XSEDE resources at NICS and Lawrence Berkeley National Laboratory's High Performance Computing Services.

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Presenters

  • 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

Authors

  • 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

  • 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

  • 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