AB-G0W0: An efficient G0W0 method without frequency integration based on an auxiliary boson expansion
ORAL
Abstract
Common G0W0 implementations rely on numerical or analytical frequency integration for the determination of the G0W0 self-energy.
This frequency integration results in a variety of practical complications, potentially limiting the area of application, or necessitating additional approximations.
Recently, we have demonstrated the exact connection between G0W0 and equation-of-motion (EOM) approaches [1].
Based on this connection, we propose a new and efficient method for the determination of G0W0 quasiparticle energies which avoids frequency integration and consequently commonly faced problems in G0W0 calculations.
To achieve this, we make use of an auxiliary boson (AB) expansion which scales linearly with the system size.
1) J. Tölle, and Garnet K.-L. Chan, J. Chem. Phys. 158, 124123 (2023)
This frequency integration results in a variety of practical complications, potentially limiting the area of application, or necessitating additional approximations.
Recently, we have demonstrated the exact connection between G0W0 and equation-of-motion (EOM) approaches [1].
Based on this connection, we propose a new and efficient method for the determination of G0W0 quasiparticle energies which avoids frequency integration and consequently commonly faced problems in G0W0 calculations.
To achieve this, we make use of an auxiliary boson (AB) expansion which scales linearly with the system size.
1) J. Tölle, and Garnet K.-L. Chan, J. Chem. Phys. 158, 124123 (2023)
* J.T. gratefully acknowledges funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) through DFG-495279997.
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Presenters
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Johannes F Tölle
Caltech
Authors
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Johannes F Tölle
Caltech
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Garnet Chan
Caltech, CalTech