Marie Skłodowska Curie PhD position in Density-Mapped Force-Fields at Queen Mary University of London

There is a fully funded PhD position in the group of Dr Alston J. Misquitta at the Department of Physical and Chemical Sciences, Queen Mary University of London.

This position is part of the PHYMOL: Physics, Accuracy and Machine Learning: Towards the next-generation of Molecular Potentials MSCA Doctoral Network. 

The project involves the development of a unified theoretical framework for the mapping of terms in physically motivated intermolecular force-fields (FFs) onto properties of the atoms-in-a-molecule (AIM) densities, and with this project, and others strongly related to it in the PHYMOL project, we aim to make rapid deployment of accurate FFs feasible with the framework of the Tinker-HP molecular dynamics program. We will use state-of-the-art developments in symmetry-adapted perturbation theory (SAPT) and the rigorous methods for defining AIM densities to achieve this goal. And we will validate the models using simulations of clusters and crystals/liquids using the Tinker-HP program.

This project will be co-supervised by Prof Alexandre Tkatchenko from the University of Luxembourg, and also Prof Jean-Philip Piquemal and Dr Louis Lagardère from Sorbonne Université.

PHYMOL is funded under the EU’s Horizon Europe research and innovation programme Marie Sklodowska-Curie Doctoral Networks (2021) call [Grant Agreement no. 101073474] and by the UK Research and Innovation (UKRI) Horizon Europe funding guarantee [Grant Number: EP/X036863/1] totalling approx. 2.6m euros.

Applications are being accepted now and the application process can be found on the PHYMOL website in the Recruitment page. Interested applicants are encouraged to follow these instructions, and also to get in touch with Dr Misquitta directly at [email protected]