The past few years have seen renewed interest in the electronic properties of matter at high temperature, with applications including planetary physics, inertial confinement fusion, and plasmonic catalysis. Of fundamental importance to the understanding of these systems is the uniform electron gas in the warm dense regime, where the dimensionless parameters rs (the typical distance between electrons divided by the Bohr radius) and Θ (the temperature divided by the Fermi temperature) are of order 1. Here strong coupling restricts the use of perturbation theory and computational approaches are required, the simplest of which is finite-temperature density functional theory. To aid the construction of accurate density functionals for warm dense systems, we use the density matrix quantum Monte Carlo method [1,2] to calculate the exchange-correlation energy of the uniform electron gas as a function of rs and Θ. In the process, we resolve a disagreement between recent calculations carried out using other quantum Monte Carlo methods. We also discuss the application of density matrix quantum Monte Carlo to more realistic warm dense systems. [1] N. S. Blunt, T. W. Rogers, J. S. Spencer, and W. M. C. Foulkes, Density-matrix quantum Monte Carlo method, Phys. Rev. B 89, 245124 (2014). [2] Fionn D. Malone, N. S. Blunt, James J. Shepherd, D. K. K. Lee, J. S. Spencer, and W. M. C. Foulkes, Interaction picture density matrix quantum Monte Carlo, J. Chem. Phys. 143, 044116 (2015).

Exchange-correlation energy of the warm dense electron gas

251st National Meeting (2016)

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