Regensburg 2013 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 88: Focus Session: Frontiers of electronic structure theory VII (O, jointly with HL, TT)

HL 88.2: Vortrag

Donnerstag, 14. März 2013, 16:15–16:30, H36

Restoring piecewise linearity in density-functional theory — •Ismaila Dabo¹, Andrea Ferretti², Matteo Cococcioni³, and Nicola Marzari⁴ — ¹Ecole des Ponts ParisTech, Marne-la-Vallee, France — ²CNR-Istituto Nanoscienze, Modena, Italy — ³University of Minnesota, Minneapolis, USA — ⁴EPFL, Lausanne, USA

Electronic-structure calculations based upon density-functional theory (DFT) have been fruitful in diverse areas of condensed matter physics. Despite their exceptional success, it can hardly be denied that a range of fundamental electronic properties fall beyond the scope of current DFT approximations. Many of the failures of DFT calculations take root in the lack of piecewise linearity of approximate functionals, which reverberates negatively on the electronic-structure description of systems involving fractionally occupied and spatially delocalized electronic states, including but not restricted to dissociated molecules, adsorbed species, charge-transfer complexes, and semiconducting compounds. In this talk, I will present a novel class of first-principles methods that restores the piecewise linearity of the total energy by imposing Koopmans' theorem to DFT approximations. The Koopmans-compliant approach is apt at describing full orbital spectra within a few tenths of an electron-volt relative to experimental direct and inverse photoemission data. This level of accuracy is comparable to the predictive performance of accurate many-body perturbation theory methods at a fraction of their computational cost, and with the additional benefit of providing accurate total energies for systems with fractional occupations.