Berlin 2018 – scientific programme
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O: Fachverband Oberflächenphysik
O 37: Electronic-Structure Theory: General II
O 37.7: Talk
Tuesday, March 13, 2018, 16:00–16:15, MA 141
Engineering one-body density-matrix functionals — •Carlos L. Benavides-Riveros1, Nektarios Lathiotakis2, and Miguel A. L. Marques1 — 1Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06120 Halle, Germany — 2Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, GR-11635 Athens, Greece
The problem of computing ground states of systems of many electrons is at the very heart of many-body quantum physics. This problem is so challenging that a major goal in electronic modelling is to reduce that hardness much more below the one of the wave function. Density and reduced-density-matrix functional theories achieve a maximal reduction by using, respectively, the electronic density and the one-body reduced density matrix (1RDM) as the basic variables. In the literature there are several functionals of the 1RDM for closed shell systems. Based on recent progress on fermionic exchange symmetry, we produce a family of functionals for systems with odd numbers of active electrons. Since the general structure of the functionals is derived from general pure representability considerations, our approach suggests a systematic way to produce functionals within reduced density matrix functional theory.