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.

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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