Berlin 2018 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials IV (joint session O/MM/DS/TT/CPP)

CPP 44.6: Talk

Wednesday, March 14, 2018, 12:00–12:15, HL 001

Precise total-energy calculations at a significantly reduced cost — •Rudolf Zeller — Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

In density-functional calculations, the total-energy functional is stationary with respect to the density, the Kohn-Sham orbitals and the Kohn-Sham effective potential. This means that approximations for these quantities only lead to total-energy errors of second order provided that the total-energy functional is evaluated accurately without further uncontrolled approximations.

Unfortunately, usually the Kohn-Sham orbitals and thus the kinetic part of the total energy are evaluated by using a projection of the potential into a finite subspace of basis functions. This approximation damages the stationarity of the total energy as a functional of the potential.

A technique will be discussed which can relieve this deficiency so that a considerably smaller subspace of basis functions can be used for a precise evaluation of the kinetic part of the total energy. The advantage will be illustrated for the particular example of angular projection potentials as they are used in the full-potential Korringa-Kohn-Rostoker Green function method.