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Start of funding 01.07.2003
Calculation of optical absorption of electronic materials using Time Dependent Density Functional Theory
Prof. Dr. Oleg Pankratov
Friedrich-Alexander-University of Erlangen-Nuremberg
Lehrstuhl für Theoretische Festkörperphysik
Dr. John E. Klepeis
Lawrence Livermore National Laboratory (LLNL)
A development of "first principles" methods for calculation of optical properties of solids is a fundamental aspect of a theory and has an important potential for practical applications. Time Dependent Density Functional Theory (TDDFT) will be applied to test various approximations for the nonlocal exchange-correlation kernel. The approximations are obtained from the many-body analysis and should be capable to describe both the quasiparticle shifts and the excitonic effects. As a complimentary approach, Bethe-Salpeter (BS) equation is employed to provide benchmarks for testing these approximations. Once the adequate approximation has been found the TDDFT theory should allow to treat much more complex systems than the many-body BS theory can handle. Calculations are performed for a variety of model systems, for quantum dots, and for saturated Si clusters.