Acceleration of Many-Electron Attosecond Dynamics Simulations

This project directly addresses a Grand Challenge for science in the 21st century: quantum control of electrons in atoms, molecules, and materials.

Through electronic control we can direct the behavior of matter, opening pathways for endless technological and chemical innovations. This requires us to interact with the electrons on the characteristic time-scale of their quantum motion, the attosecond time-scale. Photons are excellent candidates for such interactions and laser pulses with attosecond duration are now an experimental reality.

This, however, poses fundamental challenges to quantum mechanical simulations. In order to correctly predict the influence of photons on electronic motion, we must use highly accurate electronic-structure methods in the framework of the time-dependent Schrödinger equation.

Such methods, however, are very computationally demanding. In this project we will face the challenge head-on, developing fast and stable algorithms for time-dependent coupled-cluster theory. This includes traditional high-performance computing techniques to reduce computational complexity and storage demands, and state-of-the-art machine-learning methodology to accelerate equation solving and for time-series forecasting.


  • 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.  


Professor Thomas Bondo Pedersen

Researcher Simen Kvaal

Call 1: Project start autumn 2021

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

Published Aug. 24, 2020 4:19 PM - Last modified Oct. 9, 2021 8:05 PM