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:
14 February, 2014
Gareth Tribello has been elected to the Executive Committee of the CCP5 network. Congratulations!
29 January, 2014
Prof. Parrinello will visit the ASC on the 5th of February. Prof. Parrinello will deliver a public lecture titled: "Bridging the time gap between simulations and experiments" (DBB 0G.005 - 1PM).
20 December, 2013
Valerio Rizzi receives the QUB Purser studentship to a graduate of another University judged most likely to enhance the standing of the area in which they will study. Congratulations to Valerio!
|Prof Dr E. J. Baerends, University of Amsterdam|
Beyond DFT: density matrix functional theory for ground state and excited state energy surfaces
David Bates Building/OG/005
|Prof V. Jansen, School of Biological Sciences,
Royal Holloway, University of London|
Modelling the epidemiology of the plague: rats, fleas and the tips of the tongues
David Bates Building/OG/005
|Prof D. Duffy, University College London|
Laser material interactions: what can we learn from atomistic simulations