PhD in Grenoble: non-linear optics in MOFs

PhD Call: We are looking for a motivated and outstanding candidate to work at the University of Grenoble Alpes (UGA) at the SIMaP laboratory to study the non-linear optical properties of metal organic frameworks (MOFs). The starting date will be October/November 2024.
The goal of this proposal is to computationally establish a proof-of-concept for the development of a novel gas detection mechanism using nonlinear optics and in particular second harmonic generation (SHG).
The candidate will perform DFT and beyond DFT simulations. The adsorption mechanism will be studied using ground state calculations. The calculation of the SHG will be performed by using a recently developed electronic structure method based on the many-body perturbation theory [*]. These are real-time simulations that accurately treat the electron-hole correlation, necessary to correctly predict both the linear and non-linear optical properties. The use of deep neural networks will be explored to describe
excitonic effects.

Candidate profile:
We look for highly motivated candidates with a Master degree in Physics or Chemistry (or similar disciplines) and with a strong background in condensed matter physics, material science and electronic structure theory. Prior experience in ab initio electronic structure methods is mandatory.
A good knowledge of written and spoken English is essential to communicate with our external collaborators. The candidate should have some skills in programming languages (Fortran, C/C++, Python) and Linux. Basic knowledge of parallel computing will be appreciated.

How to apply: The deadline for sending your application is May the 3rd 2024 and interviews will be conducted right after. Please send your application as soon as possible by email to the future supervisors:

Roberta Poloni (roberta.poloni@grenoble-inp.fr)

Claudio Attaccalite (claudio.attaccalite@gmail.com)

Applications include: a concise but informative cover letter, CV, Master 1 and Master 2 (or equivalent) marks, names and contact of at least two references that can be joined for recommendation letters.

[*]  Nonlinear optics from an ab initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors, Phys. Rev. B 88, 235113 (2013)