Accurate Bulk Properties from Approximate Many-Body Techniques

Autor(en)

Judith Harl, Georg Kresse

Abstrakt

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(en)

Computergestützte Materialphysik

Journal

Physical Review Letters

Band

103

Anzahl der Seiten

4

ISSN

0031-9007

DOI

https://doi.org/10.1103/PhysRevLett.103.056401

Publikationsdatum

2009

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/d7bcd0fb-68eb-4215-aa75-b0cc8acdf854