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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.