Atomistic Simulation

Overview: The Atomistic Simulation Centre (ASC) at Queen's develops and uses a range of theoretical and computational methods to study the structure and dynamics of molecules, liquids, solids and plasmas at the atomic scale. Atomistic simulation is needed to interpret experimental data and to predict new phenomena. It can reach computationally where pen and paper alone cannot.Computational ‘experiments' provide a way forward where real experiments are not yet possible, eg under extreme conditions, or at size- and time-scales where one cannot yet ‘look' directly. In the ASC we study problems at the interfaces between condensed matter physics, materials science, chemistry, biology, and engineering. We are motivated by experimental science. Many of our projects are driven and informed by direct interaction with laboratory-based colleagues at Queen's and internationally. We address fundamental physical questions and use computer simulation to gain additional deeper understanding. Sometimes we are able to predict phenomena experimentally yet unobserved. We maintain a high international profile in our research strategy and dissemination. RESEARCH STRENGTHS We tackle complex problems with tools ranging from many-body theory and ab initio electronic structure to classical force fields, frequently combined with simulation tools like non-adiabatic molecular dynamics and Monte Carlo. One of our main interests is processes that involve energy exchange between electronic and nuclear motion. Recently, such efforts led to the prediction that current flow in ultra-thin wires can drive rotation of special atoms, producing a nanoscale motor. Other themes of interest in the ASC are the ultra-fast dynamics and spectroscopic properties of molecules and materials in intense laser fields, and the irradiation of systems ranging from DNA to nuclear materials. Integrated approaches that...