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:
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:
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:
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
23 September, 2015
Elton Santos attended the ceremony for the new Queen's Fellows on Monday 21st September 2015. Photo here
18 September, 2015
Dawn Thompson won the "Best Student Presentation" prize for her symposium last night at the European Materials Research Society Meeting in Warsaw, Poland. Well done Dawn!
07 September, 2015
Today (07-SEPT), Brian Cunningham started working as PDRA on the project "CCP Flagship: Quasiparticle Self-Consistent GW for Next-Generation Electronic Structure" (funded through the EPSRC Software for the Future) together with Myrta Grüening, and in collaboration with Mark van Schilfgaarde and Dr Nicola Bonini (KCL) and Dr. Martin Lueders (STFC, Daresbury).
07 September, 2015
Together with partners in the Cork Institute of Technology (RoI) and Virginia Tech (US) Myrta Grüening has been awarded a 3 years grant from DELNI/InvestNI within the US-Ireland R&D Partnership Programme.
03 August, 2015
Dr Guerda Massillon-JL, Assistant Professor at Physics Institute, UNAM, México joins the ASC for a year. We all welcome her warmly and hope she enjoys her time here.
No upcoming seminars in the Database!