Extending a Lanczos method for real-space GW calculations to periodic systems

ORAL

Abstract

The GW approximation provides an accurate modeling for single-particle excitations. Previously, we demonstrated a Lanczos-based approach for full-frequency GW calculations in real space, which can handle confined systems with thousands of atoms. However, for periodic systems, the Casida equation matrix is non-Hermitian and therefore not directly applicable to the Lanczos method. We will discuss a modified Lanczos approach for full-frequency GW calculations in real space for periodic systems, including the application of Tamm-Dancoff Approximation and k-point sampling. This development will enable the study of various periodic systems.

*ZT and JRC acknowledge a subaward from the Center for Computational Study of Excited-State Phenomena in Energy Materials, Lawrence Berkeley National Laboratory, which is funded by the U.S. Department of Energy under Contract No. DEAC02-05CH11231. Computational resources are provided by the Perlmutter supercomputer cluster of the National Energy Research Scientific Computing Center. WG acknowledges the support by the National Natural Science Foundation of China 12104080.

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Presenters

  • Zhao Tang

    • The University of Texas at Austin

Authors

  • Zhao Tang

    • The University of Texas at Austin

  • Weiwei Gao

    • Dalian University of Technology

  • James R Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin