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Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations.
- Source :
-
Journal of Chemical Physics . 5/28/2019, Vol. 150 Issue 20, pN.PAG-N.PAG. 13p. 7 Charts, 2 Graphs. - Publication Year :
- 2019
-
Abstract
- We have implemented and applied the GW method and the static screened Bethe–Salpeter equation (BSE) for calculating linear-response properties for quasirelativistic molecular systems. Our ansatz is based on a two-component (2c) scheme that includes spin–orbit coupling as well as scalar relativistic effects. Efficient, state-of-the-art approaches including the analytic continuation (employing Padé approximants, scaling as N 4 with system size N ) and contour deformation schemes are presented to obtain the required 2c quasirelativistic GW quasiparticle energies. Screened exchange contributions are computed within the resolution-of-the-identity approximation, and working equations for the 2c GW/BSE method are given. The performance of the 2c GW/BSE method is assessed, and results are compared to other methods and experimental data. A robust iterative scheme for solving the eigenvalue problems occurring in the 2c GW/BSE and hybrid time-dependent density functional theories is presented. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 150
- Issue :
- 20
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 136771897
- Full Text :
- https://doi.org/10.1063/1.5094244