Project title: Quantum Monte-Carlo Simulations of Warm Dense Matter

Supervisors: Professor Matthew Foulkes and Dr Derek Lee

Project description:
Warm dense matter lies at the interface between condensed matter theory and plasma physics. It refers to matter with electronic densities typical of solids, but at much higher temperatures than typically studied - in the tens of thousands of Kelvin. Since typical plasma methods do not sufficiently encapsulate the quantum mechanical properties of solid-densities, and since electronic structure methods often only treat small-order contributions from temperature, a new suite of methods is required to study this regime.

One such method and the focus of this project is the Density Matrix Quantum Monte-Carlo (DMQMC) method. This new method has already been used to study the warm dense electron gas, and has contributed to the creation of an LDA for warm-dense DFT calculations, see [1] and [2]. Now, we aim to extend our existing implementation to studying atoms, in particular warm dense hydrogen.

[1] Fionn D. Malone, N. S. Blunt, Ethan W. Brown, D. K. K. Lee, J. S. Spencer, W. M. C. Foulkes, and James J. Shepherd, Accurate exchange correlation energies for the warm dense electron gas, Phys. Rev. Lett. 117, 115701 (2016).

[2] Simon Groth, Tobias Dornheim, Travis Sjostrom, Fionn D. Malone, W. M. C. Foulkes, and Michael Bonitz, Ab initio Exchange‐Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions, Phys. Rev. Lett. 119, 135001 (2017).