This position is financed by the ANR SIRE.

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 new 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 and Frédéric Legoll (applied mathematics). 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. Experience of free energy calculations is desirable. Fluency in a high-level programming language, such as FORTRAN90 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.