Singles correlation energy contributions in solids
- Author(s)
- Jiri Klimes, Merzuk Kaltak, Emanuele Maggio, Georg Kresse
- Abstract
The random phase approximation to the correlation energy often yields highly accurate results for condensed matter systems. However, ways how to improve its accuracy are being sought and here we explore the relevance of singles contributions for prototypical solid state systems. We set out with a derivation of the random phase approximation using the adiabatic connection and fluctuation dissipation theorem, but contrary to the most commonly used derivation, the density is allowed to vary along the coupling constant integral. This yields results closely paralleling standard perturbation theory. We re-derive the standard singles of Görling-Levy perturbation theory [A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994)], highlight the analogy of our expression to the renormalized singles introduced by Ren and coworkers [Phys. Rev. Lett. 106, 153003 (2011)], and introduce a new approximation for the singles using the density matrix in the random phase approximation. We discuss the physical relevance and importance of singles alongside illustrative examples of simple weakly bonded systems, including rare gas solids (Ne, Ar, Xe), ice, adsorption of water on NaCl, and solid benzene. The effect of singles on covalently and metallically bonded systems is also discussed.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Charles University Prague, Czech Academy of Sciences
- Journal
- Journal of Chemical Physics
- Volume
- 143
- No. of pages
- 13
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4929346
- Publication date
- 09-2015
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Physics and Astronomy(all), Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/singles-correlation-energy-contributions-in-solids(1732f8ab-9c57-44c2-8abf-d4e03c005658).html