Multiscale atomistic modelling techniques are employed to predict material properties. Simulations of structure, electronic structure and dynamics permit understanding and design of materials with optimal properties. Studies are performed in close collaboration with experimental groups performing materials characterization using optical and neutron spectroscopies. Such collaboration facilitates both the validation of modeling techniques and the interpretation of complex spectra.
Research interests of the group currently include:
- Studies of hydrogen storage materials including metal hydrides, complex hydrides and framework porous materials with a view to the in-silico design of new materials. Density functional theory is being employed to predict the temperature dependent thermodynamic properties of new materials coupled with the simulation of kinetic processes involved in diffusion. Close links with related neutron scattering studies exist;
- Research in the area of semiconductor nanostructures modeling using state of the art density functional methods to predict excited states in semiconductors. Studies are being performed on semiconductor and oxide nanostructures with a view to designing more efficient optoelectronic devices;
- Modeling research concerning semiconductors that includes the design of next-generation high-efficiency solar cells. In particular, gaining understanding of the electronic and optical properties, as well as the radiative and non-radiative (Auger and phonon-related) processes, of constituent semiconductor quantum dots;
- A major research project focusing on the simulation of incoherent, inelastic neutron spectra from first principles. Specialized software has been designed to perform these complex predictions efficiently on parallel computing platforms. This software is particularly relevant to understand spectra of radiation damaged materials including graphite nuclear moderators. Studies in this are further enhanced by large scale atomistic simulation radiation damage in carbon systems through molecular dynamics.
Other research interests include modeling of molecular solids (including ice and biotech solids), studies of magnetic phase transitions in metal hydrides, and the study of thermoelectric materials.
The group maintains its own in house high performance computing cluster and its members are also major users of national computing facilities.