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07/03/2018: Tight-binding Density Functional Theory (DFTB) an approximate Kohn-Sham DFT scheme

PhD Course in Materials Science and Nanotechnology

Event details

When

Mar 07, 2018
from 11:30 AM to 01:00 PM

Where

Seminar room, 1st Floor, U5 Building

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Lecturer: Gotthard Seifert - Technische Universität Dresden, Faculty of Chemistry and Food Chemistry, Theoretical Chemistry, Dresden, Germany

 

Title: Tight-binding Density Functional Theory (DFTB) an approximate Kohn-Sham DFT scheme

 

 

Abstract

The foundation of the density-functional tight-binding (DFTB) method is briefly reviewed. The method is based on the density-functional theory (DFT) as formulated by Hohenberg, Kohn and Sham (KS-DFT). It is an approximate method, but it avoids an empirical parametrization by calculating the Hamiltonian and overlap matrices out of DFT-derived local orbitals (atomic orbitals - AO’s). The method includes ab initio concepts in relating the Kohn-Sham orbitals of the atomic configuration to a minimal basis of the localized atomic valence orbitals of the atoms. Despite of the description of the method also some practical aspects and applications are presented.

 

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