Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids

Autor(en)

Andreas Grüneis

Abstrakt

We introduce a novel and efficient explicitly correlated implementation of second-order perturbation theory for solids. The required three-electron integrals are computed directly using a plane wave basis set. We parametrize the employed correlation factors using results previously obtained for a finite uniform electron gas simulation cell. We demonstrate for a range of solids that basis set converged correlation energies, equilibrium volumes, and bulk moduli can be obtained efficiently in this theory using a few ten orbitals per atom. To stretch the capabilities of this novel method we compute the Schottky defect formation energy in MgO, studying systems with 54 atoms in the supercell. We verify the accuracy of the calculated formation energies using the more accurate coupled cluster singles and doubles theory. Furthermore, we discuss other potential applications for the derived and implemented expressions such as an occupied orbital only correlation energy functional.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Max-Planck-Institut für Festkörperforschung

Journal

Physical Review Letters

Band

115

Anzahl der Seiten

6

ISSN

0031-9007

DOI

https://doi.org/10.1103/PhysRevLett.115.066402

Publikationsdatum

08-2015

Peer-reviewed

Ja

ÖFOS 2012

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

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/5368f262-15b8-4b93-a9f8-52b015e7ac83