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Atomistic Simulation Centre (ASC)

Modelling Matter at the Atomic Scale

School of Mathematics and Physics, Queen's University Belfast

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Welcome to the Atomistic Simulation Centre - ASC

26-27 May 2014: Irish Atomistic Simulators Meeting at QUB. See Website.

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: (1) to interpret existing experimental data and predict new phenomena; (2) to reach computationally where pen-and-paper theory alone cannot; (3) 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.

Ionization of benzene by an ultra-short, intense Ti:sapphire laser pulse

Ionization of benzene

Electronic Wigner function for an atomic wire, with a resonant device

Electronic Wigner function for an atomic wire, with a resonant device

Current-driven atomic waterwheels

Current-Driven Atomic Waterwheels

Heating in atomic wires

Heating in atomic wires

Excess electrons in ionic liquids

Excess electrons in ionic liquids

The modulated phase of high-pressure sulphur

Modulated phase of sulphur

Excess electron localisation in solvated DNA fragments (thymine)

Excess Electron Localisation

Delocalised excess electron spin density in solvated DNA fragments (thymine)

Delocalised Excess Electron Orbital

Bond currents in azulene

Bond currents in azulene

Clusters, liquids and crystals of dialkyimidazolium salts

Clusters, liquids and crystals of dialkyimidazolium salts

Some areas of interest drawn from various disciplines are:
  • CHEMISTRY: Room-temperature Ionic liquids, Crystallization, Heat storage, Electrochemistry, Catalysis, Photocatalysis, Mechanochemistry, Superhydrophobicity, Bubble technologies.
  • BIOLOGY: Pharmaceutical drugs, Biomolecular dynamics, Radiotherapies.
  • NANOSCIENCE: Nanoelectronic, nanophotonic and nanoplasmonic devices.
  • PHYSICS: Materials for the nuclear industry, Photovoltaics, Ferroelectrics.
Together with colleagues from other Research Centres at Queen's, we have constituted the Computation and Simulation Network: CoSiNe

Latest News

31 July, 2014

A series of three papers describing a recently developed tight-binding model that describes simultaneously water, organic molecules and titania surfaces has been published in the Journal of Chemical Physics. This is mainly the work of Terence Sheppard and Sasha Lozovoi, with contributions of Dimitar Pashov, Jorge Kohanoff and Tony Paxton. To access the papers, please follow the links: Paper I: Organic Molecules , Paper II: Water , Paper III: Titania-Water Interfaces.


9 April, 2014

A paper by Lorenzo Stella on the Generalized Langevin Equation has been selected as Editor's suggestion in Physical Review B. Congratulations Lorenzo! To see the paper, follow the link.


7 April, 2014

The 17th Irish Atomistic Simulators meeting (IASM), also known as Nanoscale Simulators in Ireland (NSI), will be hosted by the ASC at Queen's University Belfast, 26-27 May 2014. Details can be found here. Deadline for abstract submission is 1 May 2014.


News archive

ASC Seminars

No Seminars in the next week!

Forthcoming Seminars

Seminars archive



We would like to give our appreciation to the following funding bodies for their financial support: