Relativistic Self-ConsistentGW: Exact Two-Component Formalism with One-Electron Approximation

ORAL

Abstract

We present a formulation of relativistic self-consistent GW based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar relativistic effects, spin-orbit coupling, and the interplay of relativistic effects with electron correlation. Our all-electron implementation is fully ab initio and requires no pseudopotential constructed from relativistic atomic calculations. We examine the effect of the X2C1e approximation by comparison to DFT calculations and reach excellent agreement with the established four-component theory. The simplicity of X2C1e makes it feasible to construct higher order theories, such as embedding theories, on top of GW.

*C.-N. Y., A. S. and D. Z. acknowledge support from NSF grant CHE-1453894. E.G. was sponsored by the Simons foundation via the Simons Collaboration on the Many-Electron Problem.

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Publication: Relativistic Self-Consistent GW: Exact Two-Component Formalism with One-Electron Approximation, Chia-Nan Yeh, Avijit Shee, Dominika Zgid, Emanuel Gull. In preparation.

Presenters

  • Chia-Nan Yeh

    • University of Michigan, Ann Arbor
    • University of Michigan

Authors

  • Chia-Nan Yeh

    • University of Michigan, Ann Arbor
    • University of Michigan

  • Avijit Shee

    • University of Michigan

  • Dominika Zgid

    • University of Michigan

  • Emanuel C Gull

    • University of Michigan