SKM 2023 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 20: Focus Session: Frontiers of Electronic-Structure Theory I (joint session O/HL)
HL 20.1: Talk
Tuesday, March 28, 2023, 10:30–10:45, TRE Ma
Two-component GW implementation for molecular valence excitations — •Qinglong Liu, Ramón L. Panadés-Barrueta, and Dorothea Golze — Chair of Theoretical Chemistry, Technische Universit at Dresden, 01062 Dresden, Germany
We present an all-electron GW implementation for the computation of charged molecular excitations, that includes scalar relativistic effects and spin-orbit coupling (SOC). Our method is based on a two-component (2c) approach, which can process 2c spinors and their corresponding eigenvalues from different levels of theory. The relativistic input for our 2c GW calculation is obtained in two ways: One approach is a non-self-consistent second variation SOC scheme, i.e. a scalar relativistic (SR) calculation is performed followed by an expansion of the spinors on top of the SR eigenvectors [1]. Another approach is the spinors and their eigenvalues are obtained by running a self-consistent relativistic DFT calculation with the X2C method [2]. Our algorithm has been implemented in the FHI-aims program package, which is based on numeric atom-centered orbitals (NAOs). In our 2c GW algorithm we combine the all-electron NAO scheme with the resolution of the identity technique based on the Coulomb metric (RI-V) and use the analytical continuation to evaluate the G0W0 self energy. We present results for the numerical validation of our implementation and for the influence of the relativistic input (second variation SOC vs X2C) on the valence excitations of small heavy molecules.
[1] W. Huhn and V. Blum, Phys. Rev. Materials 1, 033803 (2017)
[2] M. Iliaš and T. Saue, J. Chem. Phys. 126, 064102 (2007)