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Lecture M. Filatov

Rooster

WanneerWaar
30 november 2004 FWN-Building 5118.-153, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. M. Filatov
Affiliation: Theoretical Chemistry, Gothenburg University, Sweden
Title: Relativistic quantum chemistry - a necessary tool for computational materials science: theory and applications
Date: Tue Nov 30, 2004
Start: 10.45
Location: FWN-Building 5118.-153
Host: J. Knoester
Telephone: +31 50 363 4369

Abstract

In recent years, materials science has experienced a dramatic extension from a 'top-down' discipline, with physics and engineering sciences pushing macroscopic dimensions down to the nanoscale, to a 'bottom-up' discipline carried predominantly by chemists. In this way, materials science has found its molecular dimension in which, by macromolecular design and molecular assemblies, the materials of the future are formed. Organic materials, which can be computationally handled with traditional non-relativistic quantum chemical methods, constitute a large part of the molecular materials science. However, four fifth of the periodic table and thereby a potentially much larger part of molecular materials science deals with elements characterized by distinct relativistic effects, whose theoretical description requires relativistic quantum chemical methods.

In the tradition of the Theoretical Chemistry at Groningen and other Dutch universities, we have developed relativistic quantum chemical methods for their application in computational materials science. Within four years of development work a hierarchy of generally applicable relativistic methods emerged, which enables one to obtain results of increasing accuracy at relatively small cost [1-5]. The theory of these methods and their relationship to the work done at Groningen is shortly described in generally understandable terms. Applications of the new methods, which demonstrate their feasibility and accuracy, are presented. Examples comprise the description of highly radioactive compounds and superheavy elements, the use of relativistic theory for computer assisted drug design, and the solution of a forty year old experimental problem from mercury chemistry. A vision of computational molecular materials science and nanotechnology as its major constructing block is presented.

  1. Filatov, M Chem. Phys. Lett. 2002, 365, 222-231.
  2. Filatov, M. 'Relativistic Ab Initio Theory using the Regular Approximation', in Encyclopedia of Computational Chemistry, Wiley, New York, 2003, DOI: 10.
  3. Filatov, M. Cremer, D. J. Chem. Phys. 2003, 118, 6741-6750.
  4. Filatov, M. Cremer, D. J. Chem. Phys. 2003, 119, 11526-11540.
  5. Filatov, M. Cremer, D. J. Chem. Phys. 2004, 121, 5618-5622.
Laatst gewijzigd:22 oktober 2012 14:30