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[Fizinfo] BME Elméleti Fizika Tanszék szemináriuma

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  • From: tcsaba <tcsaba AT>
  • To: fizinfo AT
  • Subject: [Fizinfo] BME Elméleti Fizika Tanszék szemináriuma
  • Date: Sat, 30 Sep 2017 16:22:45 +0200

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 Meyer
(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.

I. Mayer, I. Pápai, I. Bakó and Á. Nagy: J. Chem. Theory Comput., 13, 3961-3963 (2017)

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

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