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DOI:10.1021/acs.jctc.4c00075 - Corpus ID: 267069354
@article{Abraham2024RelativisticFS, title={Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials.}, author={Vibin Abraham and Gaurav Harsha and Dominika Zgid}, journal={Journal of chemical theory and computation}, year={2024}, url={https://api.semanticscholar.org/CorpusID:267069354}}- Vibin Abraham, Gaurav Harsha, D. Zgid
- Published in Journal of Chemical Theory… 20 January 2024
- Chemistry, Physics
The fully self-consistent GW (scGW) method with an iterative solution of the Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we present a relativistic version of scGW for molecules containing heavy elements using the exact two-component (X2C) Coulomb approximation. We benchmark SOC-81 data set containing closed shell heavy elements for the first ionization potential using the fully self…
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One Citation
- Gaurav HarshaVibin AbrahamD. Zgid
- 2024
Physics, Chemistry
Faraday Discussions
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules,…
- 1
- Highly Influenced[PDF]
129 References
- A. StanN. DahlenR. van Leeuwen
- 2009
Physics
The Journal of chemical physics
Total energies, ionization potentials, and two-electron removal energies obtained with the partially self-consistent GW approximation are in excellent agreement with fully self- Consistent GW results while requiring only a fraction of the computational effort.
- 116 [PDF]
- Ming WenVibin AbrahamGaurav HarshaAvijit SheeBirgitta WhaleyD. Zgid
- 2024
Chemistry, Physics
Journal of chemical theory and computation
We test the performance of self-consistent GW and several representative implementations of vertex-corrected G0W0 (G0W0Γ). These approaches are tested on benchmark data sets covering full valence…
- 7
- PDF
- C. RostgaardK. WedelThygesenK. Sommer
- 2010
Chemistry
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All…
- 168 [PDF]
- Dorothea GolzeLevi KellerP. Rinke
- 2020
Physics
The journal of physical chemistry letters
It is shown that single-shot perturbation calculations in the G0W0 approximation cannot be applied for core levels and suffer from an extreme, erroneous transfer of spectral weight to the satellite spectrum.
- 68
- PDF
- A. FörsterE. van LentheEdoardo SpadettoL. Visscher
- 2023
Chemistry, Physics
Journal of chemical theory and computation
We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation…
- F. CarusoP. RinkeX. RenM. SchefflerÁ. Rubio
- 2012
Physics
GW calculations with a fully self-consistent Green’s function G and screened interaction W —based on the iterative solution of the Dyson equation—provide a consistent framework for the description of…
- 138 [PDF]
- Jiachen LiYe JinP. RinkeWeitao YangDorothea Golze
- 2022
Chemistry, Physics
Journal of chemical theory and computation
The GW approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy. We present a…
- 29 [PDF]
- Christof HolzerW. Klopper
- 2019
Physics, Chemistry
The Journal of chemical physics
A robust iterative scheme for solving the eigenvalue problems occurring in the 2c GW/BSE and hybrid time-dependent density functional theories is presented.
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- S. KörbelP. BoulangerI. duch*eminX. BlaseM. MarquesS. Botti
- 2014
Chemistry, Physics
Journal of chemical theory and computation
Calculations validate the accuracy of the parameter-free GW and Bethe-Salpeter formalisms for this class of systems, opening the way to the study of large clusters containing transition metal atoms of interest for photovoltaic applications.
- 90
- PDF
- F. CarusoP. RinkeX. RenÁ. RubioM. Scheffler
- 2013
Physics
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach—i.e., based…
- 111 [PDF]
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