Mercoledì 7 marzo 2018
Ore 11.30
Sala Seminari, Piano I, Edificio U5 – via Roberto Cozzi 55, Milano
Relatore: Gotthard Seifert – Technische Universität Dresden, Faculty of Chemistry and Food Chemistry, Theoretical Chemistry, Dresden, Germany
Titolo: 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.