A funded PhD position in theoretical chemistry is opened at the Ecole Nationale Supérieure de Chimie de Paris (PSL University). The project deals with methodological developments in DFT descriptors coupled with Real-Time TDDFT for studying complex molecular systems subjected to strong perturbations (see the project description below).

Candidates should have good training in physical-chemistry and/or quantum chemistry.

The successful candidate will be co-supervised by Dr. Ilaria Ciofini (ENSCP, [email protected]) and by Dr. Aurélien de la Lande (Université Paris-Saclay, [email protected]) for the different aspects of the Phd program.

Interested applicants may contact directly the supervisors for more information.

Because of the current sanitary crisis, flexibility will be given to organize for teleworking if needed. Expected starting date October 2020.

Applications should be sent by June 4th . They should include:

- A CV

- An academic transcript for the Master degree.

- A brief letter explaining the motivations for this PhD project.

A recommendation letter from a previous internship supervisor or a Master degree teacher will be highly appreciated. This letter should be sent directly by the supervisor/teacher.

Sincerely

Ilaria Ciofini and Aurélien de la Lande

Detailed description:

This PhD project aims at developing new density based descriptors to analyze attosecond electron dynamics simulations within complex chemical systems subjected to irradiations. Real-Time Time-Dependent Density-Functional is a method of choice to simulate large molecular systems but the method is very sensitive to the choice of the exchange-correlation energy functional, eventually leading to erroneous conclusions. We will seek for diagnostic tools to assess the reliability of TD-DFT based simulations in addressing for instance charge/hole migrations. We will investigate molecules of biological interest that are known to generate charge transfer states upon collisions by high energy particles. The PhD work program will involve a coding part in widely distributed quantum chemistry programs.