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O: Fachverband Oberflächenphysik

O 13: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - II

O 13.2: Vortrag

Montag, 20. März 2017, 15:30–15:45, GER 38

Towards a functional for strong correlation via semiclassical model for the indirect energy and local interpolation along the adiabatic connection — •Stefan Vuckovic and Paola Gori-Giorgi — Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands

Finding an approximate XC functional that is able to capture strong correlation effects is a big, unsolved DFT challenge. Even a bigger challenge is to find a functional able to treat any correlation regime successfully. We attempt to construct an XC functional that has no bias towards a particular correlation regime by using a local interpolation along the adiabatic connection between the weak and the strong coupling limit of DFT. [1] In addition to this approach, I will also present our semiclassical model for accurate indirect energies. I will discuss how this model can be used for a construction of XC functionals, exploiting its XC energy density in the conventional gauge, the one of the electrostatic potential of the XC hole.

1. Stefan Vuckovic, Tom J. P. Irons, Andreas Savin, Andrew M. Teale, and Paola Gori-Giorgi, Journal of Chemical Theory and Computation 2016, 12 (6), 2598-2610