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Materials Theory Group

 

Biography

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.

Publications

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
MPhil
Chuin Wei Tan

Affiliations

Latest news

Flat water and ice

26 September 2022

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!

2 August 2022

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

Quicker Crystals

14 July 2022

First-principles structure prediction has enabled the computational discovery of materials with extreme, or exotic properties. For example, the dense hydrides, which following computational searches have been found to...

New carbonates uncovered

7 January 2022

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

5 January 2022

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...

Visualising potential energy surfaces using dimensionality reduction

25 November 2021

Computational structure prediction has emerged as a highly successful approach to the discovery of new materials. Candidate structures are created by constructing the most stable configurations that can be adopted by a given...

The elements of life under pressure

1 July 2021

First-principles structure prediction sheds light on high-pressure compounds formed from carbon, hydrogen, nitrogen and oxygen.