Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 28: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale III

O 28.2: Vortrag

Dienstag, 1. April 2014, 11:00–11:15, TRE Ma

Exact adiabatic approximation in TDDFT — •Jeiran Jokar and Nicole Helbig — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

The use of functionals from static density functional theory in an adiabatic way in a time-dependent framework is known to cause various problems due to the resulting exchange-correlation kernel being frequency independent. In order to isolate the effects which are due to the adiabatic approximation we calculate the exact static potential for two electron systems. Before using this potential in an adiabatic way in a time propagation we need to ensure that the potential is well defined also at those parts of space where the density is small as they might become more populated at a later time. We use the exact adiabatic approximation to describe Rabi oscillations, i.e. the oscillation between the ground state and an excited state when a monochromatic laser with a frequency close to the resonance is applied.