PhD position Computational Chemistry, NCU, Torun, Poland
2 tygodni temu
The molecular modeling group at the Nicolaus Copernicus University in Torun, Poland invites applications for a fully-funded PhD candidate on developing machine learning empowered nonadiabatic molecular dynamics methods for photochemical simulation in the group of Dr. Saikat Mukherjee.
Abstract:
Nonadiabatic molecular dynamics (NAMD), powered by trajectory surface hopping method, is among the most popular techniques to model the photo-dynamics of molecules. However, computational efficiency is limited because of innumerous costly quantum chemical calculations of energies, forces and couplings in each timestep along the trajectory propagation. Recently, machine learning (ML) has emerged as a revolutionary tool to predict the outcome of computationally expensive electronic structure calculations on the fly. A well-trained ML model can predict the energies and forces with errors under chemical accuracy at a negligible cost. The integration of ML models in NAMD can dramatically speed-up the simulation. The project aims to develop a sustainable protocol for ML-assisted NAMD simulation, enabling the exploration of photo-induced dynamics in the long timescale.
Responsibilities:
- NAMD simulation of canonical or modified nucleobases aiming to understand the relaxation mechanisms;
- Sampling the training dataset and constructing ML models of the systems of interest;
- Interfacing the ML models into the nonadiabatic dynamics program;
- Testing the newly developed protocols for ML-assisted NAMD simulations;
- Writing research articles;
- Presenting research work in the national and international scientific conferences.
- M.Sc. degree in chemistry, physics or a related discipline;
- Good knowledge of theoretical and computational chemistry;
- Good knowledge of spoken and written English;
- Good Knowledge of Fortran and Python will be an assertion.
- Experience in any computational chemistry projects about excited states will be advantageous.
The interested candidates are invited to contact the supervisors for informal queries.
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