Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

TLDR: In this paper, nearly quantitative agreement between density functional theory DFT and diffusion Monte Carlo DMC calculations is shown for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof HSE screened-exchange hybrid functional.

Abstract: Nearly quantitative agreement between density functional theory DFT and diffusion Monte Carlo DMC calculations is shown for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof HSE screened-exchange hybrid functional. The HSE functional enables accurate computations on complex systems, such as defects, where traditional DFT may be inadequate and DMC calculation computationally unfeasible. The screened-exchange hybrid functional retains the benefits of earlier hybrid functionals in terms of treating strongly correlated insulators but unlike them it can be applied to metallic phases. This study concentrates on the DFT energetic predictions of point defects in silicon and on phase energy differences between the diamond and metallic -tin phases.