Beyond the random phase approximation with a local exchange vertex

Maria Hellgren, Nicola Colonna, and Stefano de Gironcoli
Phys. Rev. B 98, 045117 – Published 12 July 2018

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 resummations of RPA with exchange and the second-order screened exchange 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 RPA with exchange methods in describing the energetics of hydrogen and van der Waals bonds.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
1 More
  • Received 24 April 2018

DOI:https://doi.org/10.1103/PhysRevB.98.045117

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Maria Hellgren1, Nicola Colonna2, and Stefano de Gironcoli3,4

  • 1Sorbonne Université, Muséum National d'Histoire Naturelle, UMR CNRS 7590, IRD, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, IMPMC, 4 place Jussieu, 75005 Paris, France
  • 2Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
  • 3International School for Advanced Studies (SISSA), Via Bonomea 265, I-34136 Trieste, Italy
  • 4CRS Democritos, CNR-IOM Democritos, Via Bonomea 265, I-34136 Trieste, Italy

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 98, Iss. 4 — 15 July 2018

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×