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

                          István Mayer
 (Research Centre for Natural Sciences Hungarian Academy of Sciences)


           A Conceptual Problem with Calculating Electron
        Densities in Finite Basis Density Functional Theory

Finite basis Density Functional Theory (DFT) calculations using a single 
Kohn-Sham determinant cannot reproduce, in a strict mathematical sense, 
the exact electron density corresponding to the same finite basis. This 
is because the DFT density derives from an idempotent first order 
density matrix, while the exact (full CI) density can only be obtained 
from a non-idempotent one. The problem is absent for the original 
Kohn-Sham integro-differential equations or if a *strictly* complete 
basis set is assumed.

Reference:
----------
I. Mayer, I. Pápai, I. Bakó and Á. Nagy:  J. Chem. Theory Comput., 13, 
3961-3963 (2017)  http://dx.doi.org/10.1021/acs.jctc.7b00562


Időpont: 2017. október 6. péntek, 10:15
Helyszín: BME Fizikai Intézet, Elméleti Fizika Tanszék,
Budafoki út 8. F-épület, III lépcsőház, szemináriumi szoba