Hybrid functionals including random phase approximation correlation and second-order screened exchange
- Author(s)
- Joachim Paier, Benjamin G. Janesko, Thomas M. Henderson, Gustavo E. Scuseria, Andreas Grüneis, Georg Kresse
- Abstract
There has been considerable recent interest in density functionals incorporating random phase approximation (RPA) ground-state correlation. By virtue of its full nonlocality, RPA correlation is compatible with exact Hartree-Fock-type exchange and describes van der Waals interactions exceptionally well [B. G. Janesko , J. Chem. Phys. 130, 081105 (2009); J. Chem. Phys. 131, 034110 (2009)]. One caveat is that RPA correlation contains one-electron self-interaction error, which leads to disturbingly large correlation energies in the stretched bond situation of, e.g., H-2(+), He-2(+), or Ne-2(+). In the present work, we show that inclusion of second-order screened exchange rectifies the aforementioned failure of RPA correlation. We present a large number of molecular benchmark results obtained using full-range as well as long-range corrected hybrids incorporating second-order screened exchange correlation. This correction has a generally small, and sometimes undesirable, effect on RPA predictions for chemical properties, but appears to be very beneficial for the dissociation of H-2(+), He-2(+), and Ne-2(+).
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Rice University
- Journal
- Journal of Chemical Physics
- Volume
- 132
- No. of pages
- 10
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.3317437
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/f1d9c928-05d2-4f53-bbd1-6c8db61c1b05