Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
- Author(s)
- Judith Harl, Laurids Schimka, Georg Kresse
- Abstract
We present lattice constants, bulk moduli, and atomization energies of solids using the correlation energy evaluated within the adiabatic connection fluctuation-dissipation framework and applying the random-phase approximation. Recently, we have shown [Phys. Rev. Lett. 103, 056401 (2009)] that geometrical properties and heats of formation are well described within this approximation. We extend this study to a larger set of materials and focus on the treatment of metals and the effect introduced by the frozen-core approximation.
- Organisation(s)
- Computational Materials Physics
- Journal
- Physical Review B
- Volume
- 81
- No. of pages
- 18
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.81.115126
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/84040e29-3453-42de-9867-b00bc9812413