Beyond Electrons: Correlation and Self-Energy in Multicomponent Density Functional Theory

05 February 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Post-Kohn-Sham methods are used to evaluate the ground-state correlation energy and the orbital self-energy of systems consisting of multiple flavors of different fermions. Starting from multicomponent density functional theory, suitable ways to arrive at the corresponding multicomponent random-phase approximation and the multicomponent Green's function GW approximation, including relativistic effects, are outlined. Given the importance of both of this methods in the development of modern Kohn-Sham density functional approximations, this work will provide a foundation to design advanced multicomponent density functional approximations. Additionally, the GW quasiparticle energies are needed to study light-matter interactions with the Bethe-Salpeter equation.

Keywords

Green's Function GW Method
Random Phase Approximation
Density Functional Theory
RI Approximation
Relativistic Effects
Quantum Chemistry

Supplementary materials

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Description
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Auxiliary basis set file
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Auxiliary basis set for quantum proton, in Turbomole format
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Basis set file
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Modified electronic basis set for quantum proton
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Structures
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Structures used in calculations, in xyz format
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