Accurate Bulk Properties from Approximate Many-Body Techniques
- Author(s)
- Judith Harl, Georg Kresse
- Abstract
For ab initio electronic structure calculations, the random-phase approximation to the correlation energy is supposed to be a suitable complement to the exact exchange energy. We show that lattice constants, atomization energies of solids, and adsorption energies on metal surfaces evaluated using this approximation are in very good agreement with experiment. Since the method is fairly efficient and handles ionic, metallic, and van der Waals bonded systems equally well, it is a very promising choice to improve upon density functional theory calculations, without resorting to more demanding diffusion Monte Carlo or quantum chemical methods.
- Organisation(s)
- Computational Materials Physics
- Journal
- Physical Review Letters
- Volume
- 103
- No. of pages
- 4
- ISSN
- 0031-9007
- DOI
- https://doi.org/10.1103/PhysRevLett.103.056401
- Publication date
- 2009
- 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/d7bcd0fb-68eb-4215-aa75-b0cc8acdf854