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Materials Theory Group



Density functional theory (DFT) is a quantum mechanical computational modelling method that provides an alternative to solving the many-body Schrodinger equation for the ground-state electron density and energy among other quantities. Central to DFT are the density functional approximations used in practical calculations. My research concerns the application of machine learning strategies to improve these density functional approximations, with a focus on kinetic energy functionals that are used in orbital-free DFT.


Key publications: 

Random Structure Searching with Orbital-Free Density Functional Theory

WC Witt, BWB Shires, CW Tan, WJ Jankowski, CJ Pickard
The Journal of Physical Chemistry A 125 (7), 1650-1660
Chuin Wei Tan


Latest news

Flat water and ice

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Figure Caption : Pentagonal ice – a two-dimensional form of ice predicted to form when water is squeezed between graphene sheets. Water can be found trapped in nanoscale cavities, for example in biological membranes, or in...

Congratulations Ben Shires!

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Ben completed his PhD viva last week, covering his work on SHEAP , and he will soon be Dr Shires. Congratulations! shires.jpg

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New carbonates uncovered

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A study by Joseph Nelson and Chris Pickard of the Department of Materials Science and Metallurgy, University of Cambridge and the AIMR, Tohoku University, uses structure prediction to exhaustively explore the Ti-C-O and Al-C-O ternary systems.

Postdoc in High Temperature Conventional Superconductivity

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Applications are invited for a postdoctoral research position with Professor Chris Pickard at the University of Cambridge. Recent advances in computational methods have raised the prospect of the in silico design of high...

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