Berlin 2008 – wissenschaftliches Programm
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SYEC: Symposium Exact-exchange and hybrid functionals meet quasiparticle energy calculations
SYEC 4: Exact-exchange and hybrid functionals meet quasiparticle energy calculations IV
SYEC 4.8: Vortrag
Freitag, 29. Februar 2008, 12:00–12:15, A 151
The quality of Müller type functionals in reduced density matrix functional theory — •Nicole Helbig1,2,4, Nektarios N. Lathiotakis3,2,4, Ali Akbari1,4, Angel Rubio1,4, and E.K.U. Gross2,4 — 1Department of Material Science, UPV/EHU, Centro Mixto CSIC-UPV, Centro Joxe Mari Korta, San Sebastián, Spain — 2Institut für Theoretische Physik, Freie Universität Berlin, Berlin, Germany — 3Theoretical and Physical Chemistry, National Hellenic Research Foundation, Athens, Greece — 4European Theoretical Spectroscopy Facility (ETSF)
Reduced density matrix functional theory, which uses the one-body density matrix as its fundamental variable, provides a powerful tool for the description of many-electron systems. While the kinetic energy is known exactly as a functional of the one-body density matrix the correlation energy needs to be approximated. Most approximations that are currently employed are modifications of the Müller functional. The adiabatic extension of these functionals into the time-dependent domain proofs problematic because it leads to time-independent occupation numbers. We assess the general quality of these approximations for an exactly solvable two-electron system as well as for calculations of the fundamental gap. In addition, we address the impact of those functionals for excited state properties in optics.