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: (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
Electronic Wigner function for an atomic wire, with a resonant device
Current-driven atomic waterwheels
Heating in atomic wires
Excess electrons in ionic liquids
The modulated phase of high-pressure sulphur
Excess electron localisation in solvated DNA fragments (thymine)
Delocalised excess electron spin density in solvated DNA fragments (thymine)
Bond currents in azulene
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:
29 January, 2015
Elton Santos will be joining the ASC on 24 March 2015, from the SUNCAT center for interface science and catalysis at Stanford University.
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:
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 .
No Seminars in the next week!