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O: Fachverband Oberflächenphysik

O 67: Theory: General

O 67.3: Poster

Mittwoch, 9. März 2016, 18:15–20:30, Poster A

Efficient Moller-Plesset perturbation theory for extended systems — •Theodoros Tsatsoulis and Andreas Grüneis — Max-Planck-Institute for Solid State Research, Stuttgart

Kohn-Sham density functional theory is one of the most popular methods used in material science. However, many functionals cannot accurately determine the energetics of solids and surfaces. Furthermore, there is no systematic way to improve upon the functionals. The wave-function based treatment of electronic correlation constitutes a hierarchy of methods that allows one to systematically approximate the many-body nature of the true ground state wave-function, however, with a large computational cost. The latter stems to a large extent from the unfavorable scaling of the computational cost with the number of virtual states. It is therefore critical to span only the relevant parts of the virtual space for the implementation of efficient wave-function based methods. We consider an approach whereby the occupied orbitals are converged in a plane wave basis, whereas the virtual space is then constructed using pseudized Gaussian orbitals expanded in plane waves. This approach allows for an efficient implementation of wave-function based methods. Results are shown for water adsorption on surfaces at the level of Møller-Plesset perturbation theory within the projector-augmented-wave method as implemented in VASP [1].

[1] Marsman et al., The Journal of Chemical Physics, 130, 184103 (2009)