Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional

In their recent communication [Phys. Rev. Lett., 117, 073001 (2016)] Tao and Mo presented a semi-local density functional derived from the density matrix expansion of the exchange hole localised by a general coordinate transformation. We show that the order-of-limits problem present in the functiona...

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Published inarXiv.org
Main Authors Furness, James W, Sengupta, Niladri, Ning, Jinliang, Ruzsinszky, Adrienn, Sun, Jianwei
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 03.04.2020
Subjects
Anharmonicity
Coordinate transformations
Density
Lattice parameters
Phase transitions
Physics - Chemical Physics
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Summary:In their recent communication [Phys. Rev. Lett., 117, 073001 (2016)] Tao and Mo presented a semi-local density functional derived from the density matrix expansion of the exchange hole localised by a general coordinate transformation. We show that the order-of-limits problem present in the functional, dismissed as harmless in the original publication, causes severe errors in predicted phase transition pressures. We also show that the claim that lattice volume prediction accuracy exceeds that of existing similar functionals was based on comparison to reference data that misses anharmonic zero-point expansion and consequently overestimates accuracy. By highlighting these omissions, we give a more accurate assessment of the Tao-Mo functional and show a simple route to resolving the problems.
ISSN:2331-8422
DOI:10.48550/arxiv.2004.01773