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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

PhD Opportunities at the ASC. 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


PHD PLACES FOR 2015 ENTRY ARE AVAILABLE

Latest News

19 March, 2015

Opening of a 3 years research fellow position to work with Myrta Grüning, in collaboration with Mark van Schilfgaarde and Nicola Bonini (King's College London) and Martin Lueders (Daresbury Laboratory) on the CCP9 Flagship project “Quasiparticle Self-Consistent GW for Next-Generation Electronic Structure”. See Queen's job openings for more details.


12 March, 2015

Myrta Gruening has an invited contribution at the "Green's function methods: the next generation II" workshop that will take place at CECAM-HQ-EPFL, Lausanne, Switzerland May 4, 2015 - May 7, 2015. She will present her recent work on Green's function based approaches to nonlinear optics. More info here


12 March, 2015

Myrta Gruening is co-organizing the " Excitations in Realistic Materials using Yambo on Massively Parallel Architectures" held April 13, 2015 to April 17, 2015 at CECAM-HQ-EPFL, Lausanne, Switzerland and supported by CECAM and Psi-k. More info here


10 March, 2015

Daniel Dundas has been awarded an eCSE grant from EPSRC to develop "A photoelectron spectrum library for laser-matter interactions". The library will be called POpSiCLE (PhOtoelectron SpeCtrum library for Laser-matter intEractions), and will employ Alejandro de la Calle for one year. Congratulations Dan and Alejandro!


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.


News archive

ASC Seminars

2015-04-20 13:00:00
Ryan McMillan, ASC

TBA

DBB.01.006


2015-04-27 13:00:00
Stephen Osborne, ASC

Holey Ionic Liquids: O Ions Where Art Thou? (Directors Cut)

DBB.01.006


2015-05-05 13:00:00
Daniel Clarke, ASC

TBA

DBB.01.006


2015-05-12 13:00:00
Conrad Johnston, ASC

TBA

DBB.01.006


Seminars archive



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