Berlin 2015 – wissenschaftliches Programm
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SYME: Symposium Frontiers of Electronic Structure Theory: Many-body Effects on the Nano-Scale
SYME 7: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale VI
SYME 7.13: Vortrag
Donnerstag, 19. März 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 Lathiotakis2,3, 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.