Dresden 2014 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 24: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale III (O with HL/TT/MM)
MM 24.9: Talk
Tuesday, April 1, 2014, 13:00–13:15, TRE Ma
Incorporating static correlation effects into density functional theory — Nektarios N. Lathiotakis1, •Nicole Helbig2, Nikitas I. Gidopoulos3, and Angel Rubio4,5 — 1Theoretical and Physical Chemistry Institute, NHRF Athens, Greece — 2Peter-Grünberg Institut, Forschungszentrum Jülich, Germany — 3Department of Physics, Durham University, United Kingdom — 4Nano-Bio Spectroscopy group, Universidad del Pais Vasco and DIPC, San Sebastian, Spain — 5Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany
We present a novel idea that builds on the knowledge acquired in Reduced density matrix functional theory (RDMFT) to construct a density-functional scheme which accurately incorporates static and left-right correlation effects. At the same time, the new scheme preserves the high quality of a density functional description at the equilibrium and keeps the computational costs at an acceptable level comparable to the costs when using hybrid functionals. Within this scheme the natural orbitals, i.e. the eigenfunctions of the one-body density matrix, are constrained to be solutions of a single-particle Schrödinger equation with a local effective potential. This provides a natural way to connect an energy eigenvalue spectrum to the natural orbitals. This energy spectrum is found to reproduce the ionization potentials of different atoms and molecules very well. In addition, the dissociation limit of diatomic molecules is well described without the need to break any spin symmetry, i.e. this attractive feature of RDMFT is preserved. The present scheme can be easily implemented in all first principles codes for electronic structure calculations.