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Home > EN > Job Opportunities > PhD 2017

PCMT — (MR)CC-in-DFT embedding response theory with accurate potentials for heavy element systems

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PhD Director: André Severo Pereira Gomes — Valérie Vallet

Heavy elements (those at the bottom of the periodic table), are at the heart of modern societies due to their importance as key components to cutting-edge materials used in diverse fields (strong magnets, nuclear fuels, catalysts etc). As such, a deep understanding of these elements’ chemistry and physics is of strategic importance to the EU and French science. In order to obtain such knowledge, it is necessary to understand how the electrons and nuclei of the species containing the heavy element interact among themselves (their electronic structure) and with other species in the surroundings. This can be done experimentally, theoretically or, preferably, by combining both approaches. The goal of this thesis is to develop the « Frozen Density Embedding » (FDE) method, a so-called embedding approach [1] based on a quantum-mechanical treatment of the electrons in order to enable accurate calculations of molecular properties (electric, magnetic) with (multireference) coupled-cluster [2] approaches that properly take into account the interaction of species containing heavy elements and their environment in solution or in the solid state. A particular focus of this thesis will be in the development of the formalism to allow us to construct embedding potentials capable of describe strong interactions (such as covalent bonds) between the system and the environment [3].

[1] ASP Gomes, CR Jacob, Annual Reports Section "C" (Physical Chemistry) 108, 222, 2012 ; S Höfener, ASP Gomes, L Visscher, Journal of Chemical Physics, 139, 104106, 2013; M Olejniczak, R Bast, ASP Gomes, arXiv:1610.04280

[2] DI Lyakh, M Musiał, VF Lotrich, RJ Bartlett Chemical Reviews, 112, 182, 2012; A Shee, L Visscher, T Saue Journal of Chemical Physics, 145, 184107, 2016; A Shee, T Saue, L Visscher, ASP Gomes, in preparation

[3] S Fux, CR Jacob, J Neugebauer, L Visscher, M Reiher, Journal of Chemical Physics, 132, 164101, 2010