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
19 June, 2017
Congratulations to Ryan Kavanagh and Conrad Johnston on their first paper recently published online in Cement and Concrete Research. This work, carried out in collaboration with colleagues in Marseille, Saclay, and MIT, addresses the issue of hydrogen production in cement due to irradiation, which is important within the nuclear decommissioning context.
Dr. Lorenzo Stella will be giving a talk at the Physics Institute colloquium at Universidad Nacional Autónoma de México, entitled, "Perovskite Nanoparticles for Magnetic Hyperthermia: Theory and Experiments"
You can watch the talk live on YouTube at 19.00 on the 15th June.
9 May, 2017
Congratulations to Peter who has been awarded an RCUK Policy Internship. Peter will be based with the National Assembly for Wales Research Service in Cardiff for three months.
8 May, 2017
Congratulations to Valerio for passing his PhD viva! We wish him the best of luck for his new position.
6 March, 2017
Congratulations to Dr. Elton Santos for being an invited speaker at the 2017 APS March Meeting in New Orleans, US. This is one of the largest and most prestigious physics conferences in the world. He will also be chairing a session on 2D materials.
Magnetism in 2D transition metal compounds
Mathias Augustin, Atomistic Simulation Centre
Grand Challenges for Energy and Decarbonisation
Prof. Friedrich B. Prinz, School of Engineering, Stanford University, USA
Software programming vs hardware rewiring in intracellular calcium signals
Dr. Silvina Ponce Dawson , Dept. of Physics, IFIBA-CONICET, Universidad de Buenos Aires, Argentina