Beyond the random phase approximation with a local exchange vertex

Maria Hellgren 1 Nicola Colonna 2 Stefano de Gironcoli 3
1 IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie
2 EPFL - Ecole Polytechnique Fédérale de Lausanne
3 SISSA / ISAS - Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies
Abstract : With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density functional theory. The EXX vertex function is constrained to be local but is expected to capture similar physics as the Hartree-Fock vertex. With the EXX vertex we then unify different beyond-RPA approaches such as the various re-summations of RPA with exchange (RPAx) and the second order screened exchange (SOSEX) approximation. The theoretical analysis is supported by numerical studies on the hydrogen dimer and the electron gas, and we discuss the role of including the vertex correction in both the screened interaction and the self energy. Finally, we give details on our implementation within the plane-wave pseudo potential framework and demonstrate the excellent performance of the different RPAx methods in describing the energetics of hydrogen and van der Waals bonds.
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Submitted on : Tuesday, November 27, 2018 - 5:53:10 PM
Last modification on : Tuesday, May 14, 2019 - 10:42:19 AM

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Maria Hellgren, Nicola Colonna, Stefano de Gironcoli. Beyond the random phase approximation with a local exchange vertex. Physical Review B : Condensed matter and materials physics, American Physical Society, 2018, 98 (4), pp.045117. ⟨10.1103/PhysRevB.98.045117⟩. ⟨hal-01936969⟩

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