Welcome to the Atomistic Simulation Centre - ASC

Atomistic simulation is the theoretical and computational modelling of what happens at the atomic scale in solids, liquids, molecules and plasmas. Often this means solving numerically the classical or quantum-mechanical microscopic equations for the motion of interacting atoms, or even deeper - electrons and nuclei. Atomistic simulation is used:

  • to interpret existing experimental data and predict new phenomena.
  • to reach computationally where pen-and-paper theory alone cannot.
  • to provide a way forward where experiments are not yet possible, e.g. under extreme conditions, or at atomistic size- and time-scales where one cannot yet look directly.

In the ASC we are especially interested in the real-time dynamics of classical and quantum systems. We develop new methods, write computer packages and apply these modelling techniques in the following flagship areas:

  • Electronic transport in nanostructures
  • Irradiation of materials and biological systems
  • Ultra-fast laser-matter interactions

We also develop integrated approaches that exploit theoretical understanding to rationally design processes and functional materials, which have the potential to generate disruptive technologies. Some areas of interest drawn from various disciplines are:

  • CHEMISTRY Ionic liquids, Crystallization, Heat storage, Mechanochemistry, Bubble technologies.
  • BIOLOGY Pharmaceutical drugs, Biomolecular dynamics, Radiotherapies.
  • NANOSCIENCE Nanoelectronic, nanophotonic and nanoplasmonic devices.
  • PHYSICS Materials for the nuclear industry, Photovoltaics, Ferroelectrics.

Between 2015 and 2018 the ASC will for part of a collaboration with groups from three other institutions (University College Dublin, Science and Technology Facilities Council and Universidad Nacional de CUYO). This will involve a number of secondments of staff and students between these institutions to share expertise. The funding comes from a HORIZON 2020 grant from the European Commission.

Together with colleagues from other Research Centres at Queen's, we have constituted the Computation and Simulation Network: CoSiNe

4 May, 2018

Congratulations to Valerio Rizzi whose PhD Thesis, defended last year, has won the Springer Prize and is to be published in the Springer Theses series.

26 April, 2018

Congratulations to Peter Mulholland who has just published his first paper: High-order-harmonic generation from highly excited states in acetylene, Phys. Rev. A 97, 043428 (2018).

27 October, 2017

It is a pleasure to announce that Dr Gareth Tribello, from the Atomistic Simulation Centre, has been shortlisted for the 2017 Vice-Chancellor's Research Prizes, in the Early Career Researcher category. Congratulations!

18 July, 2017

Daniel Dundas and Peter Mulholland have been awarded 36,634 kAUs on the ARCHER service from the ARCHER Resource Allocation Panel. This resource will be used over the next year in a project entitled "Attosecond dynamics of radiosensitiser molecules".

19 June, 2017

Congratulations to Ryan Kavanagh and Conrad Johnston on their first paper recently published online in Cement and Concrete Research. This work, carried out in collaboration with colleagues in Marseille, Saclay, and MIT, addresses the issue of hydrogen production in cement due to irradiation, which is important within the nuclear decommissioning context.

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