[CPMD-list] Post-doc positions in France: Quantum Chemistry/Molecular Dynamics

[Paul Fleurat-Lessard]

Dear colleagues,

With apologies for cross-postings, we would like to advertise for two 
post-doctoral position in the area of Quantum Chemistry and Molecular 
Dynamics. One position is at the Chemistry Laboratory of the Ecole 
Normale Supérieure in Lyons, France, and the other is at the Applied 
Mathematics Group, Ecole Nationale des Ponts et Chaussées, Paris.
  There is no restrictions on residence or nationality.

These positions are part of a new project funded by the French National 
Research Agency (ANR) within the framework of the High Performance 
Computing and Simulation Program.
More details about the project and other available positions can be
found at:  http://perso.ens-lyon.fr/paul.fleurat-lessard/ANR


---------------------- Proposal 1 -----------------------------
Topic: Efficient methods to find reaction paths.

Localisation: École Normale Supérieure de Lyon, France

A post-doctoral position is available in the Chemistry department of the 
École Normale Supérieure (Lyon, France). The position is now open, and 
funded for 12 months from starting date. The net salary is approximately 
2000 euros per month.

The successful candidate will develop and test methods to find reaction 
mechanisms at an atomistic level. These reaction paths should be 
determined both at 0K and at finite temperature, on the free energy 
surface. This project thus belongs to the more general topic of 
overcoming high barrier in the study of rare events. Development of news 
methods/algorithms lays at the interface between applied mathematics and 
chemical physics and will be jointly supervised by Paul Fleurat-Lessard 
(Chemical Physics) and Tony Lelièvre (applied mathematics). The host 
laboratory is the Chemistry Laboratory (Lyon). Short stays at the 
CERMICS (laboratory of applied mathematics, École Nationale des Ponts et 
Chaussées, Paris) are scheduled. These methods will be coupled to 
standard quantum chemistry packages as well as molecular dynamic codes. 
Besides simple test reactions, applications will include realistic 
models of complex systems used in aqueous electrochemistry and 
heterogeneous catalysis.

Applicants should hold a PhD in theoretical chemistry/physics, applied 
mathematics, or other related areas with a competitive track record. 
Candidates are required to have experience in numerical scientific 
computing, with quantum chemistry program packages or molecular dynamics 
packages. Experience of free energy calculations is desirable. Fluency 
in a high-level programming language, such as FORTRAN90 (preferred) 
or/and C/C++ is a requirement. Experience with parallel computing 
libraries, such as MPI, and extensive experience in a unix/linux 
environment is a definite advantage.

Motivated candidates are invited to send their CV, including a short 
motivation for carrying out this project, list of publications, abstract 
of research results (1 page) and two recommendation letters by e-mail 
(preferred format pdf or plain text) to

Paul Fleurat-Lessard
Laboratoire de Chimie, UMR CNRS 5182,
École Normale Supérieure de Lyon
46, Allée d'Italie
69364 Lyon Cedex 07
France
Tel: +33 4 72 72 81 54
Fax: +33 4 72 72 88 60
E-mail: Paul.Fleurat-Lessard at ens-lyon.fr
Web: http://perso.ens-lyon.fr/paul.fleurat-lessard

This theoretical work is part of a new project funded
by the French National Research Agency (ANR) within the framework of
the High Performance Computing and Simulation Program. The other 
partners are  laboratories with first  class expertise in electronic 
structure calculation and applied mathematics.
More details about the project and other available positions can be
found at:  http://perso.ens-lyon.fr/paul.fleurat-lessard/ANR

-------------------Proposal 2 -------------------------------------
Topic: Ab initio simulations of electrochemical processes in fuel cells

Localisation: École Nationale des Ponts et Chaussées, Paris, France

Electrochemistry is at the basis of a wide variety of chemical 
processes, including in particular energy generation in fuel cells. Due 
to the expected high impact of breakthroughs in fuel cell technology, 
many attempts to improve electrochemical processes in fuel cells are in 
progress. A number of them make use of ab initio simulations as a 
complement to, or a guideline for, experiments.

Yet, ab initio simulations in electrochemistry raise the issue of 
computing the electronic structure of a solid/solvent interface 
subjected to an electrostatic potential. The simulation methods 
available to date allow to impose the charge, hence only indirectly the 
potential. This way to proceed is not really applicable for the 
simulation of electrochemical reactions, for the latter usually take 
place at constant potential. Indeed, if one imposes the charge, the 
potential varies during the reaction process.

The purpose of this research project is to design, implement and test on 
benchmark examples, grand canonical self-consistent field (SCF) 
algorithms, in which the potential is held fixed, while the charge may 
change in the course of the iterations. This research project lays at 
the interface between applied mathematics and chemical physics and is 
jointly supervised by Eric Cancès (applied mathematics) and 
Jean-Sébastien Filhol (chemical physics). The host laboratory is the 
CERMICS (laboratory of applied mathematics, École Nationale des Ponts et 
Chaussées, located 25 minutes from the center of Paris, and easily 
accessible with public transportation). Monthly short stays at the ICG 
(Theoretical physics/chemistry group, Institut Charles Gerhardt, 
University of Montpellier, south of France) are scheduled.

Candidates must have a PhD in applied mathematics, physics or quantum 
chemistry, and an experience in computer programming (Fortran, C or C++).

This post-doctoral position is granted by the French research council 
ANR and is open from June 2007. The net salary is approximatively 2000 
euros per month. The initial contract will be for one year, with 
possible renewal for a second year.

Applications (CV, letter of motivation and two recommendation letters) 
can be sent by e-mail to Prof. Eric Cancès (cances at cermics.enpc.fr)

This theoretical work is part of a new project funded
by the French National Research Agency (ANR) within the framework of
the High Performance Computing and Simulation Program. The other 
partners are  laboratories with first  class expertise in electronic 
structure calculation and applied mathematics.
More details about the project and other available positions can be
found at:  http://perso.ens-lyon.fr/paul.fleurat-lessard/ANR

------------------------------------------------------------------

With best regards,
Paul.
-- 
Fleurat-Lessard Paul, Lecturer  e-mail: Paul.Fleurat-Lessard at ens-lyon.fr
Laboratoire de Chimie
Ecole Normale Supérieure de Lyon              Tel: + 33 (0)4 72 72 81 54
46, Allée d'Italie                            Fax: + 33 (0)4 72 72 88 60
69364 Lyon Cedex 07