Regensburg 2016 – scientific programme

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SYES: Symposium Frontiers of Electronic Structure Theory: Focus on Topology and Transport

SYES 4: Frontiers of Electronic Structure Theory: Focus on Topology and Transport II

SYES 4.3: Talk

Wednesday, March 9, 2016, 11:00–11:15, H24

Water adsortpion on surfaces form many-body perturbation theory — •Theodoros Tsatsoulis and Andreas Grüneis — Max-Planck-Institute for Solid State Research, Stuttgart

The accurate description of the interaction of molecules with surfaces is of crucial importance for a wide range of phenomena. While Kohn-Sham density functional theory is one of the most widely-used methods for describing the electronic structure of surfaces, many local and semi-local functionals are often not able to produce accurate molecular adsorption energies. Quantum chemical wave-function based methods such as Møller-Plesset perturbation theory (MP2) and coupled-cluster methods promise controllable accuracy, however, at much higher computational costs. Large part of the latter is due to the number of virtual states. 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, leading to reduced computational cost. In particular we study water adsorption on bulk LiH and h-BN sheets at the level of MP2 theory within the projector-augmented-wave method as implemented in VASP [1]. The results are compared to state-of-the-art methods such as hybrid functionals and diffusion Monte Carlo [2].

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

[2] Al-Hamdani et al., The Journal of Chemical Physics, 142, 181101 (2015)