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	KTH Computational Science and Engineering Centre

Title	Speaker
Density Functional Theory: guide to calculations of molecular properties	Zilvinas Rinkevicius

Location	Time and Date
PDC seminar room, Teknikringen 14, level 3	15.30-16.30, 2010-01-27

Abstract
In recent years density functional theory methods established itself as the most widely used approaches in quantum chemical investigations of molecules and their complexes. However, application of these methods to accurate prediction of electric and magnetic properties remain problematic and so far only limited success have been achieved in this field. In this seminar the basic principles of density functional response theory will be discussed, physical, mathematical and computation challenges of this approach highlighted. Apart from this, also a brief guide to calculations of molecular properties will be given and density functional theory capabilities will be demonstrated on the set of selected examples.

Abstract

In recent years density functional theory methods established itself as the most widely used approaches in quantum chemical investigations of molecules and their complexes. However, application of these methods to accurate prediction of electric and magnetic properties remain problematic and so far only limited success have been achieved in this field. In this seminar the basic principles of density functional response theory will be discussed, physical, mathematical and computation challenges of this approach highlighted. Apart from this, also a brief guide to calculations of molecular properties will be given and density functional theory capabilities will be demonstrated on the set of selected examples.

Sidansvarig: Webmaster, KCSE
qiang@mech.kth.se
Uppdaterad: 2007-01-06