Applications are invited for a 3 year position in a Research Fellowship as a PhD Candidate in Theoretical Chemistry to be based at the Laboratoire de Chimie Théorique, Sorbonne Université Paris, France.

Application deadline is June 14 2021.

Research Focus

This project aims at developing a computational method to study linear and nonlinear optical spectroscopy in molecular systems. This method will describe optical phenomena such as absorption, second-harmonic generation, high-harmonic generation, and above-threshold ionization. The strategy will be to combine wave-function methods and density-functional theory in the time domain based on a range separation of the electron-electron interaction. The main advantage of this strategy is that the linear and nonlinear optical response can be obtained with the same numerical method. Moreover, the wave-function part of this method should quickly converge with the size of the basis set used and the adiabatic (semi)local approximations chosen for the density-functional part will be very accurate since limited to short-range interactions. Our new formalism will be applied to study absorption in simple molecular systems and in bigger molecules such as heteroaromatic chemical species with high potential in medical chemistry. Second-harmonic generation will be studied in conjugated donor-acceptor organic molecules and two-photon absorption in graphene, which are promising systems for photovoltaics and optoelectronic devices. We will also study high-harmonic generation and multiphoton ionization for molecules in strong laser fields.

Qualifications requirements

• Applicants must hold a Master’s degree or equivalent in Chemistry, Physics, Computer science or similar fields.
• Documented training in either theoretical, computational chemistry, condensed matter theory, molecular physics or close/equivalent topics is required
• Programming skills are highly desired

Candidates without a Master’s degree have until November, 2021 to complete the final exam.

To apply for the position write to Dr. Eleonora Luppi  [email protected]