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

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.

9 June,

Dr. Lorenzo Stella will be giving a talk at the Physics Institute colloquium at Universidad Nacional Autónoma de México, entitled, "Perovskite Nanoparticles for Magnetic Hyperthermia: Theory and Experiments"

You can watch the talk live on YouTube at 19.00 on the 15th June.

9 May, 2017

Congratulations to Peter who has been awarded an RCUK Policy Internship. Peter will be based with the National Assembly for Wales Research Service in Cardiff for three months.

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.

News archive


2017-06-27 13:00:00

Magnetism in 2D transition metal compounds

Mathias Augustin, Atomistic Simulation Centre

DBB/01/006

2017-06-28 16:00:00

Grand Challenges for Energy and Decarbonisation

Prof. Friedrich B. Prinz, School of Engineering, Stanford University, USA

M&P TC/0G/017

2017-06-30 16:00:00

Software programming vs hardware rewiring in intracellular calcium signals

Dr. Silvina Ponce Dawson , Dept. of Physics, IFIBA-CONICET, Universidad de Buenos Aires, Argentina

DBB/01/006

Seminars archive