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Research Theme: Computational Materials Modelling

Computational modelling involves the study of the behaviour of a complex system by computer simulation.

What we do?

We carry out cutting edge research in materials and systems modelling using different analytical and computational methods such as calculations from first principles, Density Functional Theory, Monte-Carlo, Transformation electromagnetics, among others.

Calculations from first principles (or ab initio) mean that the calculation starts directly at the level of established laws of physics and does not make assumptions such as empirical model and fitting parameters. Density functional theory (DFT) is a popular quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure (principally the ground state) of atoms and molecules.

Additionally, our research in this area expands into device oriented computational and theoretical calculations such as conformal mapping for plasmonic nanostructures and phonon theory applied to devices (e.g. phonon confinement).

Creating impact

Computational research in the Emerging Technologies and Materials (ETM) group includes the modelling of defects. Newcastle University is the home of AIMPRO, a modelling technique for calculating the structural, electrical, optical and mechanical properties of molecules.

Techniques such as AIMPRO are used to study Defect Engineering, which 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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