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 4.6: Talk

Wednesday, March 9, 2016, 11:45–12:00, H24

GW singles contributions for the random phase approximation correlation energies — •Jiri Klimes¹, Merzuk Kaltak², Emanuele Maggio³, and Georg Kresse³ — ¹J. Heyrovský Institute of Physical Chemistry, Prague, Czech Republic — ²Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY — ³University of Vienna, Faculty of Physics, Vienna, Austria

The random phase approximation (RPA) to the correlation energy yields often very accurate results for condensed matter systems. However, a general tendency to underbind has been observed for systems such as molecular solids or for adsorption. One of the ways that have been proposed to improve the accuracy of RPA are the so-called singles corrections of Ren and coworkers [1]. We present our derivation of the singles corrections using the assumption that the electron density changes when going from the reference to the interacting system [2]. This leads to a very compact expression for the corrections. Moreover, the singles formula can be easily modified to account for screening effects, giving the GW singles. We assess the effect of both the original and modified singles on covalently and metallically bonded systems as well as on simple weakly bonded systems. Finally, we show that adding the singles corrections leads to considerably improved adsorption energies and lattice energies of molecular solids.

[1] Ren, Tkatchenko, Rinke, Scheffler, Phys. Rev. Lett 106, 153003 (2010).

[2] Klimeš, Kaltak, Maggio, Kresse, J. Chem. Phys. 143, 102816 (2015).