Materials lie at the heart of almost every modern technology and our research is dedicated to the application and development of theory and computational simulation tools for solving problems in materials. We develop and use methods at a wide range of length and time-scales, combining analytical theory, quantum mechanical first-principles simulations of interacting electrons and nuclei, atomistic simulations that use simpler models of interatomic bonding, coarse-grained molecular dynamics and Monte Carlo techniques. The state-of-the-art computational tools that are developed in our group are shared with the wider scientific community, either through commercial, academic or general public (open-source) license, to benefit the pursuit and dissemination of knowledge in this field.Current projectsDefects in nanostructures and at interfacesMulti-functional oxide materials, ferroelectricsPolymer membranes and elastomersElectron transport properties of nanodevicesDevelopment of methods for linear-scaling density-functional theoryLocal orbital and Wannier function methods for large-scale simulations