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Regensburg 2013 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 65: Focused Session: Frontiers of Electronic Structure Theory 7 (jointly with HL and O)

TT 65.5: Talk

Thursday, March 14, 2013, 17:00–17:15, H36

Kohn-Sham equations beyond the single-determinant approximationNektarios N. Lathiotakis1, •Nicole Helbig2,3, Nikitas I. Gidopoulos4, and Angel Rubio3,51Theoretical and Physical Chemistry Institute, NHRF, Athens, Greece — 2Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, Jülich, Germany — 3Nano-Bio Spectroscopy group and ETSF Scientific Development Centre, Dpto. Física de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, San Sebastián, Spain — 4ISIS, STFC, Rutherford Appleton Laboratory, HSIC, Didcot, United Kingdom — 5Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

We describe a new method for the optimization of the total energy in reduced density matrix functional theory (RDMFT) which reduces the computational costs to the costs of a density functional calculation within the optimized effective potential method. Within this method the natural orbitals are restricted to be solutions of a single-particle Schrödinger equation with a local effective potential which in addition to reducing the computational costs also provides an energy eigenvalue spectrum connected to the natural orbitals. This energy spectrum is shown to reproduce the ionization potentials of different atoms and molecules very well. In addition, the dissociation limit is well described without the need to break any spin symmetry, i.e. this attractive feature of RDMFT is preserved.

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