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

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-...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2014-05, Vol.89 (18), Article 184106
Main Authors: Clay, Raymond C., Mcminis, Jeremy, McMahon, Jeffrey M., Pierleoni, Carlo, Ceperley, David M., Morales, Miguel A.
Format: Article
Language:English
Subjects:
Approximation
Benchmarking
Condensed matter
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Density
Functionals
Monte Carlo methods
Phase diagrams
Phase transformations
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Summary: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 liquidliquid phase transition.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.89.184106