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Home > EN > Job Opportunities > PhD 2017

PCMT — Quantum simulations of the adsorption, reactivity, and spectroscopy of atmospherically and astrophysically relevant molecules in an environment.

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PhD Director: Daniel PELAEZ-RUIZ — Maurice MONNERVILLE

The accurate determination of observables such us reaction rates, uptake coefficients, absorption energies or the spectroscopical signals of adsorbed molecules is of utmost relevance in astrophysical [1] and atmospherical modelling [2]. Quantum simulations allow the computation of these quantities with a high degree of accuracy and reliability in contrast to classical approaches.

The proposed Ph.D. project, which will be carried out in close collaboration with experimentalist from the LERMA laboratory (Jussieu) [3], will consist in the quantum study of small-size molecules (M) [4] adsorbed on substrates such as aerosols or ice (S) [3,5]. To this end, it will be necessary the extension of previous methodologies as well as the development of new ones aimed at the description of the dynamics of the molecule- substrate. The project is divided in four well-differentiated phases: (1) Determination of the relevant electronic states of M involved in its reactivity [6]; (2) development of a novel methodology based on the Multigrid POTFIT (MGPF) [7] approach for the description of the dressed states resulting from the M-S interaction; (3) study of the adsorption of the M-S system and its spectroscopical signatures [9]; (4) study of the dynamical influence of the surface molecules using methods such as Variational Multiconfigurational Gaussian (vMCG) [10].

This project will provide the Ph.D. candidate with expertise in electronic structure, in nuclear quantum dynamics, and in the development of scientific software.

Keywords: Atmospherical and astrophysical reactivity, simulation, nuclear quantum dynamics, electronic structure, MCTDH, vMCG, MGPF, programming.

[1] http://kida.obs.u-bordeaux1.fr!
[2] http://eurochamp-database.es!
[3] M. Bertin et al., The Astrophysical Journal, 779, 120 (2013). !
[4] C. Lévêque, D. Peláez, H. Köppel and R. Taieb, Nature Communications 5, 4126 (2014).!
[5] L. Hormain, M. Monnerville, C. Toubin, D. Duflot, B. Pouilly, S. Briquez, M. I. Bernal-Uruchurtu, R. Hernández-Lamoneda, J.Chem. Phys. 142, 144310 (2015).!
[6] D. Peláez, J.F. Arenas, J.C.Otero, J. Soto, J. Chem. Phys. 125, 164311 (2006).!
[7] D. Peláez and H.−D. Meyer, J. Chem. Phys. 138, 014108 (2013).!
[8] S. Woittequand, C. Toubin, M. Monerville, S. Briquez, B. Pouilly and H.−D. Meyer,J. Chem. Phys. 131, 194303 (2009).!
[9] D. Peláez, H.−D. Meyer, Chem. Phys. in press (2016).!
[10] G. A. Worth, M. A. Robb, and B. Lasorne, Mol. Phys. 106, 2077 (2008).
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