Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo

Raymond C. Clay, Jeremy McMinis, Jeffrey M. McMahon, Carlo Pierleoni, David M. Ceperley, Miguel A. Morales

Research output: Contribution to journalArticlepeer-review

Abstract

The ab initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both the liquid-liquid phase transition and the solid insulator-to-metal transition in dense hydrogen. To identify the most accurate functional for dense hydrogen applications, we systematically benchmark some of the most commonly used functionals using quantum Monte Carlo. By considering several measures of functional accuracy, we conclude that the van der Waals and hybrid functionals significantly outperform local density approximation and Perdew-Burke-Ernzerhof. We support these conclusions by analyzing the impact of functional choice on structural optimization in the molecular solid, and on the location of the liquid-liquid phase transition.

Original languageEnglish (US)
Article number184106
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number18
DOIs
StatePublished - May 12 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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