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Reference : UMR8214-DANPEL-001
Workplace : ORSAY
Date of publication : Thursday, June 3, 2021
Type of Contract : FTC Scientist
Contract Period : 24 months
Expected date of employment : 1 September 2021
Proportion of work : Full time
Remuneration : between 2600 and 2800 euros brutto per month
Desired level of education : PhD
Experience required : 1 to 4 years
The project aims at the quantum dynamic simulation of reactive collisions between an atomic cation and a molecule or molecular cation and an atom in the cold to ultracold regime [A. Bergeat, S.B. Bergeat, C. Naulin, L. Wiesenfeld, A. Faure, Phys. Rev Lett, 125, 143402 (2020)]. For this purpose, we will use the Multiconfiguration Time-Dependent Hartree (MCTDH) software in combination with our novel methods for the (necessary) representation of the sum of products of potential energy surfaces [R. L. Panadés-Barrueta, D. Peláez, J. Chem. Phys., 153, 234110 (2020)] and the use of nuclear wavefunctions with a time-dependent number of basis functions (in turn, also time-dependent) [D. Mendive-Tapia, T. Firmino, H.-D. Meyer, F. Gatti, Chem. Phys. 482 113 (2017)]. The successful candidate will also have the opportunity to interact with our experimental collaborators.
- MCTDH simulation of reactive collisions
- Construction of potential energy surfaces in MCTDH form
- Methodological development
- Computation of reaction rates at low temperatures.
- PhD in theoretical chemistry or atomic/molecular physics
- Experience in quantum chemical calculations (preferably multiconfigurational methods)
- Experience in molecular dynamics (preferably quantum dynamics)
- Experience in Fortran, C and/or Python programming (positively considered)
- Scientific communication in English (must)
The research will take place in two institutes of the University of Paris-Saclay (on the plateau): the Orsay Institute of Molecular Sciences (ISMO) and the Aimé Cotton Laboratory (LAC). This is a collaborative project involving three teams: (i) SYSTEMAE (Daniel Peláez), and (ii) DIRAM (Fabien Gatti) on the ISMO side; and (iii) THEOMOL (Laurent Wiesenfeld) on the LAC side. The three teams are involved in the theoretical study of molecular processes such as reactive and non-reactive collisions, photochemistry and photophysics, astrochemistry, calculations of molecular interactions, quantum dynamics and the development of both formalism and software.
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