# 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.