Subject: postdoc Cray Research Grant

From: <[email-masked]>
Date: Fri, 11 Feb 1994 12:03:14 +0100 (MET)

The Theory-group of the Laboratory for Inorganic Chemistry and Catalysis
at the Eindhoven University of Technology has at the moment a vacancy
for a

     POSTDOC

for one year. The postdoc will work in the

     HIGH-DIMENSIONAL QUANTUM DYNAMICS

project. In this project quantum effects in the reactions of small
molecules on simple surfaces of transition metals are studied. Using grid
methods the time-dependent Schroedinger-equation is solved. The
wavefunction is written as a sum of products of single-particle
functions. This leads to the multi-configuration time-dependent
Hartree-method (MCTDH).[1,2] The Schroedinger-equation is replaced by a
set of equations of motion for the single-particle functions. In general
it is only possible to do 1D, 2D, and 3D studies when you try to solve
the Schroedinger-equation directly. MCTDH makes it possible to study
systems with more degrees of freedom. The implementation of MCTDH used
in Eindhoven uses object-oriented programming (C++). Test have been done
on a 2D model of the H2 dissociation on copper. At the moment the
dissociation of CH4 on nickel is studied (3D and 4D models). Other
reactions of interest are the CO oxidation on various transition metals
(5D), the scattering of linear molecules from surfaces (5D), and
higher-dimensional models of H2 dissociation.  The project is
financed by the Netherlands Organization for National Computer
Facilities (NCF) via a Cray Research University Grant. The position is
to be filled as soon as possible. For more information and applications
contact

     Dr. A.P.J. Jansen
     T/TAK, TUE
     P.O. Box 513
     5600 MB  Eindhoven
     The Netherlands
     tel.: (040) 47 50 37
     fax.: (040) 45 50 54
     Email: [email-masked]

References:
[1] U. Manthe, H.-D. Meyer, and L.S. Cederbaum
    J.Chem.Phys. 97 (1992) 3199.
[2] A.P.J. Jansen,
    J.Chem.Phys. 99 (1993) 4055.