Berlin 2015 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 86: Correlated Electrons: (General) Theory 2
TT 86.10: Vortrag
Donnerstag, 19. März 2015, 12:00–12:15, H 3005
The virial theorem within many-body extensions of density functional theory — •Andreas Östlin1,2, Wilhelm Appelt2,3, Liviu Chioncel2,3, and Levente Vitos1,4,5 — 1Applied Materials Physics, Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm SE-100 44, Sweden — 2Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany — 3Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany — 4Department of Physics and Materials Science, Uppsala University, P.O. Box 516, SE-75120 Uppsala, Sweden — 5Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Budapest H-1525, P.O. Box 49, Hungary
The virial theorem provides a relation between kinetic and potential energies for a large range of physical systems, and almost has the status of a conservation law. We investigate the fulfillment of the virial theorem for electronic structure calculations, in the framework of Density Functional Theory (DFT) both within the Local Density Approximation (LDA) and its Dynamical Mean Field Theory extension (LDA+DMFT). We demonstrate its validity for metals.