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O: Fachverband Oberflächenphysik
O 74: Focussed Session: Frontiers of Electronic Structure Theory VII (jointly with HL and TT)
O 74.3: Vortrag
Donnerstag, 14. März 2013, 16:30–16:45, H36
Self-interaction-corrected and Koopmans-compliant functionals: from molecules to solids — •Giovanni Borghi1, Linh Nguyen1, Andrea Ferretti2, Ismaila Dabo3, and Nicola Marzari1 — 1Theory and Simulation of Materials, EPFL, Lausanne — 2CNRNANO, University of Modena and Reggio Emilia — 3Ecole des Ponts ParisTech, Université Paris-Est
We present an overview of the performance of self-interaction corrected, orbital-density dependent functionals as applied to the calculation of the electronic structure of atoms, molecules and solids.
In particular, we show how orbital-dependent corrections of Koopmans’ compliant functionals are able to restore not only the correct ionization energies, but also the eigenvalues of low-lying single-particle states with an accuracy comparable or better to that of many-body perturbation theory, while retaining a variational principle which grants the possibility to optimize geometries and bond lengths.
The outcome of these orbital-density dependent calculation remain, even in the thermodynamic limit, Wannier-like orbitals, that localize thanks to a condition related to the Edmiston-Ruedenberg criterion. These localized functions can be used as Wannier interpolators of band structures, allowing to discuss the performance of the functionals in the solid-state limit.