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Department of Physics

The Cavendish Laboratory


I am a Winton Advanced Research Fellow in the Theory of Condensed Matter group in the Cavendish Laboratory (Department of Physics). I am part of the Winton Programme for the Physics of Sustainability ( My research involves theory and simulation of nanomaterials for energy applications. Until February 2013, I was a Leverhulme Early Career Fellow, at the Department of Materials, Imperial College London. Prior to that I was a postdoc at the Thomas Young Centre at Imperial, and previously studied for a PhD with Prof Matthew Foulkes at Imperial.


Nanomaterials offer us exciting new ways to control material properties, by varying material attributes why are not available in bulk systems. For example, in nanocrystals, growth conditions can be tuned to vary particle size, shape, surface terminations, composition and defect structure, and in an aggregate of nanocrystals, alignment, mutual interactions and interations with a solvent come into play. Nanomaterials are thus the key to making a success of many emerging technologies, in particular Photovoltaics and Photocatalysis, both means of turning light from the sun into other useful forms of energy. However, these variable factors result in a vast phase space to explore in order to design optimal materials for a given purpose. First-principles computational simulation can be used to explore this space, enabling computational "experiments" to disaggregate competing factors influencing a property, in a way which is impossible in real-world tests.
My interests lie in development of computational methods for simulation of nanomaterials: I am an author of the ONETEP code, an advanced software package for Linear-Scaling Density Functional Theory calculations, suited to large systems such as nanostructures and biomolecules. I am interested in developing new methodologies for theoretical spectroscopy within LS-DFT, to enable us to learn more about the properties of energy materials. For example, by modelling TiO2 nanocrystals, an important component in many photoactive devices, we can understand how to expose high-energy crystalline facets to maximise their potential for photocatalysis.


Key publications: 

S. T. Murphy, N. D. M. Hine Supercell size convergence of formation energies for charged defects in complex materials, Phys. Rev. B 87, 094111 (2013)

G. Lever, D. J. Cole, N. D. M. Hine, P. D. Haynes, and M. C. Payne Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules, J. Phys. Condens. Matter 25, 152101 (2013)

C. Weber, D. D. O`Regan, N. D. M. Hine , P. B. Littlewood, G. Kotliar, and M. C. Payne, Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding, Physical Review Letters 110, 106402 (2013)

C. Weber, D. D. O'Regan, N. D. M. Hine , M. C. Payne, G. Kotliar, and P. B. Littlewood, Vanadium Dioxide: A Peierls-Mott insulator stable against disorder, Physical Review Letters 108, 256402 (2012)

Winton Advanced Research Fellow
Dr. Nicholas D M Hine

Contact Details

Room DOF.10
The Nanoscience Centre
JJ Thomson Avenue
+44 (0)1223 337859