ELFT HÍRADÓ

[tcsaba <tcsaba AT eik.bme.hu>]

                 M E G H Í V Ó - I N V I T A T I O N

    Seminar Series of the Department of Theoretical Physics at the
           Budapest University of Technology and Economics


                           Tamás Gál
                     (University of Pécs)

        Exact excitation energies from one-particle energies


Density functional theory (DFT), one of today's most popular methods of 
solid-state physics and quantum chemistry research, gives, in principle, 
an exact description of many-electron systems, relying on various 
density functions of 3 variables instead of the 4N-variable wavefunction 
(with N the number of electrons). However, in practice, mostly its 
single-particle Kohn-Sham approach is applied, which - though also exact 
in principle - gives up the original simplicity of the theory to some 
extent by introducing N single-particle orbitals. In my talk, I will 
show that the energies corresponding to the one-electron orbitals have 
significant direct physical meaning, giving certain many-electron 
excitation energies, provided the exchange-correlation potential 
possesses the necessary derivative discontinuities.


Időpont: 2017. december 1. péntek, 10:15
Helyszín: BME Fizikai Intézet, Elméleti Fizika Tanszék,
Budafoki út 8. F-épület, III lépcsőház, szemináriumi szoba