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O: Fachverband Oberflächenphysik

O 74: Focussed Session: Frontiers of Electronic Structure Theory VII (jointly with HL and TT)

O 74.5: Vortrag

Donnerstag, 14. März 2013, 17:00–17:15, H36

Kohn-Sham equations beyond the single-determinant approximation — Nektarios N. Lathiotakis¹, •Nicole Helbig^2,3, Nikitas I. Gidopoulos⁴, and Angel Rubio^3,5 — ¹Theoretical 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.