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

8 May, 2017

Congratulations to Valerio for passing his PhD viva! We wish him the best of luck for his new position.

6 March, 2017

Congratulations to Dr. Elton Santos for being an invited speaker at the 2017 APS March Meeting in New Orleans, US. This is one of the largest and most prestigious physics conferences in the world. He will also be chairing a session on 2D materials.

February, 2017

Congratulations to Michael Ferguson for passing his PhD viva. We wish him the best of luck for his post-doctoral position at Universidad Nacional de Cuyo.

February, 2017

ASC welcomes Dr. Piotr Chudzinski who will be working with Myrta, Jorge, Javier and Tchavdar on thermoelectric problems.

16 November, 2016

Several images from the ASC feature in the ARCHER Image Competition 2016 Gallery. Check out the beautiful images from Dr. Elton Santos, Mr. Peter Rice and Mr. Alejandro de la Calle.

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