Berlin 2015 – scientific programme

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O: Fachverband Oberflächenphysik

O 85: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale VI

O 85.13: Talk

Thursday, March 19, 2015, 18:15–18:30, MA 004

Pure state N-representability conditions: Should they be taken into account in Reduced density matrix functional theory? — •Iris Theophilou¹, Nektarios Lathiotakis^2,3, and Nicole Helbig¹ — ¹Peter Grünberg Institut (PGI-1), Forschungszentrum Jülich, Jülich, Gernany — ²Theoretical and Physical Chemistry Institute (TPCI), National Hellenic Research Foundation , Athens, Greece — ³Max-Planck-Institut für Mikrostrukturphysik, Halle, Germany

In Reduced Density Matrix Functional Theory (RDMFT) the natural occupation numbers are minimized under the ensemble N-representability conditions, i.e they are restricted to be between zero and one and sum to the number of electrons. Recently, the pure state N-representability problem for the one-body reduced density matrix has been solved [M. Altunbulak and A. Klyachko, Commun. Math. Phys. 282, 287 (2008)]. In this talk we discuss to which extend these pure state conditions are satisfied without being enforced in 3 electron systems using some standard RDMFT functionals. Our aim is to impose those pure state conditions that are not automatically satisfied and check whether this improves RDMFT results.