Computional Materials Modelling

Development and application of atomistic simulation methods for real materials

Photovoltaics (Solid-state dye-sensitised solar cells, Hybrid organic/inorganic solar cells), Superconductors (Diamond, Graphene, Graphane), Electronic structure methods (Electron-phonon interaction, GW quasiparticle calculations).

Development of new theoretical methods and packages

Computational methods to interpret solid-state Nuclear Magnetic Resonance (NMR) experiments. Development of Castep www.castep.org for spectroscopic properties and Wannier90 www.wannier.org to obtain wannier functions.

Understanding the properties and dynamics of defects in crystals

Mathematical and computational modelling of materials at the mesoscale, i.e. lengthscales of the order of 100s of nanometres to 100s of microns. These models aim to bridge the gap between the smaller realms of atomistic and electronic calculations with the larger scales of engineering interest.


Theory and application of quantum simulations, First-principles spectroscopies, Materials design, high-throughput computations, Open-source simulation software, Multiscale modelling.

Lead Academic Staff: Feliciano Giustino, Jonathan Yates, Steven Fitzgerald

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