Development and implementation of multi-resolution models in the exa-scale

This project will develop and implement computational approaches to describe complex molecular systems, through the synergistic use of theoretical models at different resolutions.

The aim is to exploit the computational power of the pre-exascale massive parallel architectures that are being built in Europe to tear apart the current bottlenecks that prevent simulations of molecular systems at temporal and dimensional scales directly comparable to those of the experiment.

The candidate will develop tools connecting the fundamental quantum mechanical nature of molecules to simpler descriptions based on mechanical/statistical models, and will implement them into efficient parallel codes. Lower resolution methods involved in the project include mechanical potentials, contracted phase-space (coarse-grained) models, and statistical density-field theories.

With the final code, it will be possible to simulate the dynamical behaviour of systems where slow, large-scale responses (for example, signal transduction at sub-cellular level) are triggered by local, fast event (for example, drug binding). 

The project involves collaboration with Dr. J.M.H. Olsen (Århus, DK), and Prof. J. Gauss (Mainz, D), within a centre of excellence research partnership between the “Hylleraas Centre for Quantum Molecular Sciences” in Oslo, and the “Collaborative Research Centre on Multiscale Simulation Methods for Soft-Matter Systems” in Mainz/Darmstadt.

Requirements

  • The candidate should have a MSc in Physics, Chemistry, Materials Sciences, or close subjects; preferably in the fields of condensed matter, statistical or computational physics, as well as in the fields of theoretical, computational, or physical chemistry.
  • Candidates with documented experience in scientific programming and/or multiscale modelling will be prioritised.  

Supervisors

Professor Michele Cascella

Professor Thomas Bondo Pedersen

Call 1: Project start autumn 2021

This project is in call 1, starting autumn 2021. Read about how to apply

Published Aug. 17, 2020 12:56 PM - Last modified Nov. 17, 2020 2:54 PM