Postgraduate research study
School of Physics and Astronomy

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PhD project: Benchmarking DFT at extreme pressures

Project description

Density functional theory (DFT), a technique for solving Schroedinger's equation in many electron systems, is at the sweet spot between accuracy and computational cost. It is a relatively cheap way to obtain quantum mechanical information of a system without performing many simplifications. It has been tremendously successful, and it is not a routine tool of many materials  physics and chemical physics groups. It is, however, not totally accurate,  so improvement of DFT, especially the exchange correlation functional (Fxc) continue to this day. Most benchmarking of DFT is done at zero pressure, on molecules where other more accurate quantum mechanical methods can test DFT. These systems are, however, very different from high pressure condensed matter, where DFT coupled with structure prediction has turned out to be successful. 

One of the effects of high pressure in matter is changing the bonding, electrical properties or the chemistry of conventional systems. For example, lithium and sodium turn into transparent metals, oxygen can become a molecular superconductor and nitrogen, rather than a soft molecular substance, can become an explosive polymeric system. In this project you would study the effect of the exchange correlation functional in the prediction of properties such as metallisation, polymerisation pressures, or stabilisation of different stoichiometries. Ideally, these would be compared with state-of-the-art quantum montecarlo simulations. Calculations would be carried on Archer, the national supercomputing centre. 

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