Research interests
Development and
applications of computational methods of the quantum chemistry
Computer models for electronic structure of
chemical systems, both development of new models and application of existing
models on calculating various molecular properties. Electronic structure is
based on principles of quantum mechanics where you investigate how the
distribution of the electrons in a molecule contributes to specific properties
of that molecule. Examples of properties are equilibrium geometries, vibrational
structure (IR and Raman spectroscopy), NMR and ESR spectroscopy,
non-linear electric and magnetic properties, electronic spectra (UV spectroscopy).
Currently I am fully interested in derivation of
theory and development of new computer models which can describe the electronic
structure in molecules with heavy atoms where the velocity of the fastest
electrons approach the speed of light, and it is therefore necessary to base
these models
special theory of relativity to get a good description of molecules with heavy atoms.
This special branch of chemistry is know as the relativistic quantum chemistry
My contribution to the scientific software developement...
I am participating on the development of the DIRAC program suite
which is designed for relativistic quantum chemistry calculations.
See the collection of headers of its FORTRAN subroutines.. The manual for this software is here.Other software...
To verify the nonrelativistic mode of the DIRAC I am using the DALTON program system, see his manual.Quantum chemistry groups with whom I had or still I have cooperation...
- My mothernal group where I obtained my PhD. in 2001.
- Theoretical chemistry group of the Free University Amsterdam. I spent there 3 months
in 2001 (as the PhD student) working under the supervision of Prof. Lucas Visscher.
- Chemistry Department of the University of Southern Denmark, Odense. Here I have spent one
year (2002-2003) as the post-doctoral researcher working with Prof. Hans-Joergen Aagaard Jensen.
- Quantum chemistry laboratory of the ULP/CNRS Strasbourg, where I was working as the post-doc 1.5 year (2005-2006)
with Dr. Trond Saue.
Servers where I have accounts
Last modification of the file "research.php" : April 21 2006 18:07:39.
Copyright (c) 2006
Miroslav Iliaš
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