Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism
- Creators
- Tölle, Johannes
- Chan, Garnet Kin-Lic
Abstract
We describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G₀W₀ approximation and the propagator theory for an electron–boson problem in a particular excitation basis. From there, we establish equivalence within the quasi-boson picture to the IP+EA-EOM unitary CC propagator. We analyze the incomplete description of screening provided by the standard similarity-transformed IP+EA-EOM-CC and the recently introduced G₀W₀ Tamm–Dancoff approximation. We further consider the approximate decoupling of IP and EA sectors in EOM-CC treatments and devise the analogous particle–hole decoupling approach for the G₀W₀ approximation. Finally, we numerically demonstrate the exact relationships and magnitude of the approximations in the calculations of a set of molecular ionization potentials and electron affinities.
Additional Information
© 2023 Author(s). Published under an exclusive license by AIP Publishing. We thank T. Berkelbach and S. Bintrim for generously sharing their G₀W₀-TDA implementation. We thank T. Berkelbach and A. Sokolov for their helpful comments on the article. This work was supported by the U.S. Department of Energy through Award No. DE-SC0019390. J.T. acknowledges funding through a postdoctoral research fellowship from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)—Grant No. 495279997. Author Contributions. Johannes Tölle: Conceptualization (equal); Data curation (lead); Formal analysis (equal); Investigation (equal); Methodology (equal); Software (lead); Writing – original draft (equal); Writing – review & editing (equal). Garnet Kin-Lic Chan: Conceptualization (equal); Formal analysis (equal); Investigation (equal); Methodology (equal); Project administration (lead); Resources (lead); Supervision (lead); Writing – original draft (equal); Writing – review & editing (equal). DATA AVAILABILITY. The data that support the findings of this study are available from the corresponding author upon reasonable request. The authors have no conflicts to disclose.Additional details
- Eprint ID
- 121319
- DOI
- 10.1063/5.0139716
- Resolver ID
- CaltechAUTHORS:20230504-446162300.2
- DE-SC0019390
- Department of Energy (DOE)
- 495279997
- Deutsche Forschungsgemeinschaft
- Created
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2023-05-05Created from EPrint's datestamp field
- Updated
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2023-05-05Created from EPrint's last_modified field