Univ.-Prof. Dipl.Ing. Dr. KRESSE Georg
photo by Peter Mayer (peter@melbourne.at)
Univ.-Prof. Dipl.Ing. Dr. KRESSE Georg
Computational Materials Physics
Faculty of Physics
University of Vienna
Sensengasse 8/12
A-1090 Wien
AUSTRIA
voice: +43-1-4277-51411
fax:
+43-1-4277-9514
mail:
Georg.Kresse at univie.ac.at
This home page is usually somewhat out of date, since I am always
short of time. For any serious inquiries please contact me by email
(Georg.Kresse at univie.ac.at).
Since approximately 1991, I am devoting most of
my time to the development of ab
initio density functional methods.
My continued efforts to improve the numerical algorithms
have resulted in
a stable and versatile package called VASP (Vienna Ab initio Simulation
Package), which is presently used by
about 500 academic institutions and roughly 50 industrial licensees.
Simultaneously, a database
of PAW potentials covering the entire Periodic Table has been
developed.
This database is unique in terms of
precision, robustness and completeness and allows even non experts
of density functional methods to perform calculations for most
compounds
and structures without worrying about basis sets or pseudopotential
details.
Please check out our VASP - Homepage. An
extensive description of VASP
(html) is available (postscript file vasp.ps.Z
).
Main research topics:
Contrary to the common believe, the available density functionals are far
from prefect. The main research focus is currently on improving the
present density functionals by a more accurate inclusion of exchange
(exact exchange) and correlation (random phase approximation to the correlation), and improving the scaling from
cubic with system size to quadratic. This work is supported by the FWF
within the START award.
- Development of methods for
ab-initio electronic-structure, total-energy and molecular-dynamics
calculations based on plane-wave basis sets:
Vienna ab-initio simulation package.
Further extension and functionalization of VASP towards hybrid
functionals, exact exchange methods, MP2, non perturbative inclusion of
correlation (adiabatic connection fluctuation-dissipation theorem, random phase approximation, coupled cluster theory),
OEP-EXX, GW, linear response, embedding and finite elements.
- Surface physics and catalysis:
Investigation of ultrathin oxide films on metal
surfaces. Automatic procedures for the search of the
configuration space including genetic algorithms and accelerated
molecular dynamics schemes. Systematic investigations of the
oxidation of low index and stepped metal substrates, investigation of
oxidation reactions.
- Magnetism:
Improved
description of magnetic systems by post-DFT methods, including exact
exchange, OEP-EXX and GW. Application to nano-structured magnetic
oxides and metallic nano-structures.
- Dynamical and optical properties
of solids:
Tools for the automatic determination of dynamic
properties of solids using finite differences and linear response
Awards:
November 1997 Erich Schmid Prize of
the Austrian Academy of Science
September 2001 Ludwig Boltzmann Prize of
the Austrian Physical Scociety
Juni 2003 Start Preis
des Fonds zur Förderung der wissenschaftlichen Forschung (FWF)
September 2003 Hellman Preis der
Internationalen Arbeitsgemeinschaft Theoretische Chemie
For more details I refer to my Curriculum Vitae and the List of
Publications.
Georg Kresse
<Georg.Kresse@univie.ac.at>
Page
Last modified: Tue Feb 28, 2006