Professor Arash Mostofi

Research summary

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 projects
+ Defects in nanostructures and at interfaces Multi-functional oxide
+ materials, ferroelectrics Polymer membranes and elastomers Electron
+ transport properties of nanodevices Development of methods for
+ linear-scaling density-functional theory Local orbital and Wannier
+ function methods for large-scale simulations

Codes:
ONETEP linear-scaling DFT
Wannier90 for computing maximally-localised Wannier functions

Keywords

Energy Conversion, Energy Materials, Organic Electronics, Spintronics, Conductivity (Electrical), Conductivity (Thermal), Defects In Solids, Dispersion Interactions, Nanowires, Nuclear Magnetic Resonance, Point Defects, Strongly Correlated Systems, Thermoelectric Effect, Coarse Graining Techniques, Linear-Scaling DFT, ONETEP, Order-N DFT, Petascale Computing, Wannier Functions, Functional Oxides, Membranes, Nanostructures, Thin Films, Semiconductors, Transport in nanosystems, Ferroelectric materials

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