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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 85.3: Talk

Thursday, March 19, 2015, 15:45–16:00, MA 004

Exact functionals for a lattice model — •Tanja Dimitrov1, Heiko Appel1,3, and Angel Rubio1,2,31Fritz-Haber-Institut der MPG, Berlin — 2Nano-bio Spectroscopy Group/ETSF Scientific Development Centre, Universidad del Pais Vasco UPV/EHU, San Sebastian — 3MPI for the Structure and Dynamics of Matter, Hamburg

Standard local exchange-correlation and semi-local functionals in ground-state density functional theory are known for their shortcomings in describing correct charge transfer, dissociation energies of molecular ions, and barriers of chemical reactions [1,2]. To understand the failures of approximate functionals, to gain insight into the behavior of the exact functional, and to devise new approximations, we investigate the exact solution of the many-body Schrödinger equation in Fock space for a lattice model with a softened Coulomb interaction term. Using quadratic optimization with quadratic constraints, or alternatively exact diagonalization, we explicitely construct the exact density-to-potential and density-to-wave-function map. We discuss the behavior of functionals in the low-density limit.
[1] A. J. Cohen et al. Science 321, 792 (2008).
[2] P. Mori-Sanchez et al., Phys. Rev. Lett. 100, 146401 (2008).

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