Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 65: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond

O 65.1: Poster

Dienstag, 21. März 2017, 18:30–20:30, P2-OG4

Angular projection potentials for density functional calculations — •Rudolf Zeller — Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Development of advanced 21st century applications benefits from a quantum-mechanical understanding of material properties by density-functional theory. However, because the Kohn-Sham-Schrödinger equation must be solved numerically, for all but the smallest systems considerable computer resources are needed which makes very precise calculations difficult. In order to overcome this problem numerous techniques have been developed in the past to make the calculations affordable.

It is my aim to present a novel approach based on non-local potentials which act as projection potentials in the space of spherical harmonics. I will explain the unconventional mathematical techniques that can be used to prove that the Kohn-Sham-Schrödinger equation for these potentials can be solved exactly in the angular variables and, in view of the present computing capabilities, practically exactly in the radial variables. I will discuss the advantage of the use of angular projection potentials for precise total-energy calculations. The advantage arises from the fact that, as a consequence of the practically exact calculable density, the stationarity property of the total-energy functional with respect to the potential can be exploited to full extent.