# 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

Calculations from first principles, also known as ab initio, means that the calculation starts directly at the level of established laws of physics. It does not make assumptions, such as empirical model and fitting parameters.

Density functional theory is a popular quantum mechanical modelling method used in physics and chemistry. It’s used to investigate the electronic structure (principally the ground state) of atoms and molecules.

## 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.