Applications are invited for a postdoctoral position in the field
of theoretical chemistry applied to the computation of anharmonic
vibrational properties of large molecular systems, starting at the
beginning of 2010.
Over the past years, we developed a new methodology to accelerate
computations of accurate vibrational spectra based on ab initio
potential energy surfaces (PES). The accuracy of the method stems
from the vibrational self-consistent field (VSCF) technique which
provides a variational solution to the vibrational Schrodinger
equation. This general scheme is very flexible since the basic
VSCF solutions can be further refined by a perturbation scheme or
a configuration interaction treatment. Our method makes use of the
fact that most of the vibrational dynamics that define vibrational
spectra are localised around a few dominant modes. By focusing on
the dynamically relevant part of the PES and neglecting the unused
parts our approach leads to significant speedup compared to usual
VSCF techniques. (see for example D.M. Benoit, Journal of Chemical
Physics 120 (2004) 562)
The work will involve the development of new hybrid theoretical and
computational methods for describing the quantum vibrational dynamics
of large molecular systems at the nanoscale. In particular, we are
planning to extend our existing methodology to study anharmonic effects
in biologically relevant molecules and nanostructures. The project is
financed by a grant awarded by the German Research Foundation (DFG) and
will be supervised by Dr David M. Benoit.
The successful candidate must have a PhD in theoretical chemistry or
molecular physics and possess a good knowledge of vibrational
calculations. He/she must have demonstrated an ability to develop new
theories in chemistry and have the ability to implement theory in
computer programs. Knowledge of German is not mandatory.
The project will be for a maximum of two years. The salary is set in
accordance with the German public-service pay scale (E13 TV-L,
approx. 20,000 - 23,000 Euro P.A. after tax).
The University of Ulm aims to increase the representation of women in
research and the teaching profession and would therefore expressly
encourage qualified female scientists to apply.
All inquiries and applications (including a curriculum vitae and the
names, telephone numbers and e-mail addresses of two academic referees)
should be sent to:
Dr David M. Benoit
Research Group Leader in Computational Chemistry
Nachwuchsgruppe Theorie - SFB 569
Albert-Einstein-Allee 11
University of Ulm
89081 Ulm
Germany
Or by e-mail to postdoc[at]theory-sfb569.org
The closing date for applications is Wednesday, 23 December 2009.
The University is an equal opportunities employer and welcomes
applications from all qualified individuals.
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