Second-order Moller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
- Author(s)
- Martijn Marsman, Andreas Grüneis, Joachim Paier, Georg Kresse
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- Center for Computational Materials Science, CMS
- Journal
- Journal of Chemical Physics
- Volume
- 130
- No. of pages
- 10
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.3126249
- 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/a03f18ed-b424-44de-a406-c78eea1ba472