Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 33: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials IV (joint session O/MM/DS/TT/CPP)

MM 33.4: Vortrag

Mittwoch, 14. März 2018, 11:30–11:45, HL 001

Design of auxiliary systems for observables: the dynamic structure factor and the electron addition and removal spectra — Marco Vanzini, Martin Panholzer, Lucia Reining, and •Matteo Gatti — LSI, CNRS, Ecole Polytechnique, Palaiseau, France

Density functional theory tells us that the external potential, and therefore all observables, are functionals of the ground state density. The exact functionals, however, are not known, and one has to find approximations. To obtain the density, Kohn and Sham have proposed the idea to use an ``auxiliary system''. Much research effort goes into finding better and better Kohn Sham potentials for the density and the total ground state energy. In order to access also observables other than the density, we have proposed to generalize the Kohn-Sham idea of an auxiliary system [1], and to design a ``connector'' that allows us to profit from calculations done in a model system [2,3]. We have recently shown that this is a successful strategy for the dynamic structure factor [2] and for the one-body spectral function of simple metals, semiconductors and insulators [3]. [1] M. Gatti, V. Olevano, L. Reining, and I. V. Tokatly, Phys. Rev. Lett. 99, 057401 (2007) [2] M. Panholzer, M. Gatti, and L. Reining, arXiv:1708.02992 [3] M. Vanzini, L. Reining, and M. Gatti, arXiv:1708.02450