Computational Materials Modelling
We study the behaviour of complex systems using computer simulations.
What we do
Our cutting-edge research in materials and systems modelling uses different analytical and computational methods, including:
- calculations from first principles
- density functional theory
- Monte Carlo
- transformation electromagnetics
Our research also expands into device oriented computational and theoretical calculations, including:
- conformal mapping for plasmonic nanostructures
- phonon theory applied to devices, such as phonon confinement
Defect modelling
Our computational research includes the modelling of defects using techniques such as AIMPRO.
AIMPRO is a modelling technique for calculating the structural, electrical, optical and mechanical properties of molecules.
These techniques are used to study defect engineering. It relates to the use of quantum-chemical methods to analyse dopants and other defects in crystalline materials to predict their optical, electronic and other properties.
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