Berlin 2018 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 4: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials I (joint session O/MM/DS/TT/CPP)
DS 4.9: Vortrag
Montag, 12. März 2018, 12:30–12:45, HL 001
A Kohn-Sham type construction on a lattice with the exact kinetic energy density — •Iris Theophilou1, Michael Ruggenthaler1, Florian Buchholz1, Florian Eich1, and Angel Rubio1,2 — 1Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany — 2Nano-bio Spectroscopy Group and ETSF, Departamento de Fisica de Materiales, Universidad del Pais Vasco UPV/EHU, San Sebastian, Spain
In this presentation we explore a possible formulation of ground state Density Functional Theory by introducing the kinetic energy density as basic quantity in addition to the density. We presently restrict this formulation to the lattice case, and show that for a few site Hubbard interacting model it is numerically feasible to find an equivalent non-interacting system that yields the same density and kinetic energy density. By finding such a non-interacting system we mean here finding the local/on site potential and the non-local site dependent hopping that will give the target density and kinetic energy density. Our hope is that by including the kinetic energy density we will facilitate the functional construction and also put into grounds already existing approximations based on this quantity.