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At the Institute for Physical and Theoretical Chemistry of the
University Kiel (Germany), the group of Prof. Dr. Bernd Hartke
(theoretical chemistry) is offering a
PhD position
to be filled as soon as possible (starting 1.Oct.2006 or later).
Payment is according to BAT-IIa/2 (the German standard).
Topic:
Quantum-mechanical dynamics of larger molecules on system-specifically
reparametrized semiempirical potential energy surfaces.
Within this area, there is a choice of several development lines:
* method and program development for quantum-mechanical dynamics of
molecules in many degrees of freedom, in particular
- extension of a sparse, localized basis representation from a
one-dimensional test implementation to many-dimensional cases,
- followed by coupling this representation to an existing universal
dynamics program.
Here, we plan to establish a direct cooperation with the numerical
mathematics groups in Kiel.
* method and program development for efficient global optimization of
larger sets of linear and nonlinear parameters, in particular
- further development and extensive testing of existing methods,
using test examples and model problems,
- followed by applications to real-world problems within a
quantum-chemical program package (via an already existing interface).
For all development lines, we aim at specific applications towards
"Controlled variation of statical and dynamical properties of double proton
transfer reactions with plateau-type energy profiles",
in collaboration with PD Dr. Guntram Rauhut (University of Stuttgart), and
funded by the German Science Foundation (DFG Normalverfahren).
Prerequisites:
- - Diploma/M.Sc. in chemistry, physics, mathematics, or computer science
- - basic knowledge of, and interest in, theoretical chemistry problems
- - experience with numerical scientific computing
- - working knowledge of Fortran (and/or C) and Unix/Linux.
Prior exposure to quantum-chemical program packages dealing with the
electronic structure problem is not essential for this project.
For further information, please check out my web page
http://ravel.phc.uni-kiel.de
or contact me directly at:
Prof. Dr. Bernd Hartke
Theoretical Chemistry
Institute for Physical Chemistry
University of Kiel
Olshausenstrasse 40
24098 Kiel
GERMANY
fon: 0431/880-2753
fax: 0431/880-1758
Email: [log in to unmask]
Applicants please provide a CV and at least two references.
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