© 2024 Author(s). Published under an exclusive license by AIP Publishing.
Published April 28, 2024
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AB-G₀W₀: A practical G₀W₀ method without frequency integration based on an auxiliary boson expansion
Abstract
Common G0W0 implementations rely on numerical or analytical frequency integration to determine the G0W0 self-energy, which results in a variety of practical complications. Recently, we have demonstrated an exact connection between the G0W0 approximation and equation-of-motion quantum chemistry approaches [J. Tölle and G. Kin-Lic Chan, J. Chem. Phys. 158, 124123 (2023)]. Based on this connection, we propose a new method to determine G0W0 quasiparticle energies, which completely avoids frequency integration and its associated problems. To achieve this, we make use of an auxiliary boson (AB) expansion. We name the new approach AB-G0W0 and demonstrate its practical applicability in a range of molecular problems.
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Acknowledgement
This work was supported by the US Department of Energy, Office of Science, via Award No. DE-SC0018140. J.T. acknowledges the funding through a postdoctoral research fellowship from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)—495279997.
Contributions
Johannes Tölle: Conceptualization (equal); Data curation (equal); Formal analysis (equal); Funding acquisition (supporting); Investigation (equal); Software (lead); Visualization (lead); Writing – original draft (equal); Writing – review & editing (equal). Garnet Kin-Lic Chan: Conceptualization (equal); Data curation (equal); Formal analysis (equal); Funding acquisition (lead); Investigation (equal); Project administration (lead); Software (supporting); 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.
Conflict of Interest
G.K.C. is part-owner of QSimulate, Inc.
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Additional details
- ISSN
- 1089-7690
- United States Department of Energy
- DE-SC0018140
- Deutsche Forschungsgemeinschaft
- 495279997