Dresden 2017 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 71: Frontiers of Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond

CPP 71.4: Hauptvortrag

Freitag, 24. März 2017, 12:00–12:30, HSZ 02

Taming Memory-Dependence in Time-Dependent Density Functional Theory — •Neepa Maitra — Hunter College of the City University of New York

The exact exchange-correlation functional of time-dependent density functional theory (TDDFT) is known to depend on the history of the densities and the initial states, a dependence which is ignored in almost all of the calculations today that use an adiabatic approximation. The lack of this dependence can sometimes lead to drastically incorrect predictions of the dynamics, as has been shown in several examples recently. We present here a new approach to developing functional approximations that breaks free of the adiabatic approximation, and test the resulting approximations on a number of model systems.