A1 Refereed original research article in a scientific journal
Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations
Authors: Tian LY, Levamaki H, Ropo M, Kokko K, Nagy A, Vitos L
Publisher: AMER PHYSICAL SOC
Publication year: 2016
Journal: Physical Review Letters
Journal name in source: PHYSICAL REVIEW LETTERS
Journal acronym: PHYS REV LETT
Article number: ARTN 066401
Volume: 117
Issue: 6
Number of pages: 5
ISSN: 0031-9007
DOI: https://doi.org/10.1103/PhysRevLett.117.066401(external)
Abstract
Semilocal density functional approximations occupy the second rung of the Jacob's ladder model and are thus expected to have certain limits to their applicability. A recent study [Y. Zhang, G. Kresse, and C. Wolverton, Phys. Rev. Lett. 112, 075502 (2014)] hypothesizes that the formation energy, being one of the key quantities in alloy theory, would be beyond the grasp of semilocal density functional theory (DFT). Here, we explore the physics of semilocal DFT formation energies and shed light on the connection between the accuracy of the formation energy and the ability of a semilocal approximation to produce accurate lattice constants. We demonstrate that semilocal functionals designed to perform well for alloy constituents can concomitantly solve the problem of alloy formation energies.
Semilocal density functional approximations occupy the second rung of the Jacob's ladder model and are thus expected to have certain limits to their applicability. A recent study [Y. Zhang, G. Kresse, and C. Wolverton, Phys. Rev. Lett. 112, 075502 (2014)] hypothesizes that the formation energy, being one of the key quantities in alloy theory, would be beyond the grasp of semilocal density functional theory (DFT). Here, we explore the physics of semilocal DFT formation energies and shed light on the connection between the accuracy of the formation energy and the ability of a semilocal approximation to produce accurate lattice constants. We demonstrate that semilocal functionals designed to perform well for alloy constituents can concomitantly solve the problem of alloy formation energies.
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