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.
Random Structure Searching with Orbital-Free Density Functional Theory
Successful Gordon Research Conference on Materials at High Pressure
27 September 2024
The Materials Theory Group was well represented at the Gordon Research at High Pressure Conference in Holderness, New Hampshire, from 14-19 July. This year, the conference was chaired by our group leader, Prof. Chris Pickard...
Predicting a potentially synthesisable ambient-pressure high-Tc superconducting hydride
10 May 2024
Superconductors are a class of materials which show zero resistance and the expulsion of magnetic fields below a critical temperature, T c . These materials have a wide range of applications, including fusion reactors where...
12 January 2024
Machine learning is quickly gaining prominence in the field of computational materials science. In the Materials Theory Group, we develop so-called ‘machine learned interatomic potentials’ (MLIPs), which can describe the...
Structure and colour in nitrogen-doped lutetium hydride
19 December 2023
Superconducting materials have a wide range of applications - from efficient power transmission to the advanced electromagnetics used in MRI machines - due to their loss-free conductivity. Current practical superconductors...
Quantum-induced hydrogen hopping in high-temperature superconducting lanthanum polyhydride
14 April 2023
Figure caption : Quantum effects are essential for hydrogen to dynamically explore different configurations. On the left, we see how the hydrogen atoms cover much larger distances at all temperatures when quantum effects are...
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...
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
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