Welcome to the Atomistic Simulation Centre at Queens University Belfast. Daniel Dundas and Abigail Wardlow have been awarded 42,000 kAUs on the ARCHER service from the ARCHER Resource Allocation Panel. This resource will be used over the next year in a project entitled “Probing molecular chirality using high harmonic generation”. Well Done!!!Elton Santos has been invited to speak at the Center for Nano-structured Graphene (CNG) in Denmark, on May 20th 2015. There will be the annual review for CNG with several invited speakers.After 6 months visiting the ASC, Prof Jose Sierra Ortega and Elizabeth Escorcia Salas from Universidad del Magdalena - Santa Marta- Colombia are going back home. During their stay Jose and Elizabeth established fruitful collaborations with several members of the ASC, working in particular with Dr Lorenzo Stella and Dr Myrta Gruning. We wish them a safe trip home and hope to see them back soon. Buen viaje y buena suerte, Jose, Elizabeth y familia!Prof. Neepa Maitra (Hunter, CUNY) visits the ASC and gives a stimulating seminar on electron-nuclear dynamics and TDDFT. Over her time here she found time to speak to everyone in the group.Michael Ferguson (PhD Student) sets off to Universidad Nacional de Cuyo, Mendoza, Argentina to begin his first secondment as part of the ENACT Project. Have a safe adventure in Argentina. NEXT SEMINAR: 2015-06-02 13:00:00, DBB.01.006, TBA, TBA, ASC.

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:
CHEMISTRYRoom-temperature Ionic liquids, Crystallization, Heat storage, Electrochemistry, Catalysis, Photocatalysis, Mechanochemistry, Superhydrophobicity, Bubble technologies.
BIOLOGYPharmaceutical drugs, Biomolecular dynamics, Radiotherapies.
NANOSCIENCENanoelectronic, nanophotonic and nanoplasmonic devices.
PHYSICSMaterials 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

28 May, 2015

Daniel Dundas and Abigail Wardlow have been awarded 42,000 kAUs on the ARCHER service from the ARCHER Resource Allocation Panel. This resource will be used over the next year in a project entitled “Probing molecular chirality using high harmonic generation”. Well Done!!!

13 May, 2015

Elton Santos has been invited to speak at the Center for Nano-structured Graphene (CNG) in Denmark, on May 20th 2015. There will be the annual review for CNG with several invited speakers.

2 May, 2015

After 6 months visiting the ASC, Prof Jose Sierra Ortega and Elizabeth Escorcia Salas from Universidad del Magdalena - Santa Marta- Colombia are going back home. During their stay Jose and Elizabeth established fruitful collaborations with several members of the ASC, working in particular with Dr Lorenzo Stella and Dr Myrta Gruning. We wish them a safe trip home and hope to see them back soon. Buen viaje y buena suerte, Jose, Elizabeth y familia!

30 April, 2015

Prof. Neepa Maitra (Hunter, CUNY) visits the ASC and gives a stimulating seminar on electron-nuclear dynamics and TDDFT. Over her time here she found time to speak to everyone in the group.

28 March, 2015

Michael Ferguson (PhD Student) sets off to Universidad Nacional de Cuyo, Mendoza, Argentina to begin his first secondment as part of the ENACT Project. Have a safe adventure in Argentina.

News archive


2015-06-02 13:00:00

TBA

TBA, ASC

DBB.01.006

Seminars archive