Second-order Moller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

Autor(en)

Martijn Marsman, Andreas Grüneis, Joachim Paier, Georg Kresse

Abstrakt

We present an implementation of the canonical formulation of second-order Moller-Plesset (MP2) perturbation theory within the projector-augmented-wave method under periodic boundary conditions using a plane wave basis set. To demonstrate the accuracy of our approach we show that our result for the atomization energy of a LiH molecule at the Hartree-Fock+MP2 level is in excellent agreement with well converged Gaussian-type-orbital calculations. To establish the feasibility of employing MP2 perturbation theory in its canonical form to systems that are periodic in three dimensions we calculated the cohesive energy of bulk LiH.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Center for Computational Materials Science, CMS

Journal

Journal of Chemical Physics

Band

130

Anzahl der Seiten

10

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.3126249

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/a03f18ed-b424-44de-a406-c78eea1ba472