Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 20, 2009, Pages

  Pedroza, Luana S ^a   Da Silva, Antonio J R ^a   Capelle, K ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

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Indexed keywords

EID: 67449087466     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.201106     Document Type: Article

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46. After completion of our calculations, we were informed by J. P. Perdew that in the supplementary EPAPS material of Ref. the last table contains, in a column without label, four numbers that report lattice constants of solids obtained with the combination of parameters we here refer to as PBE (Gc, Gx). Consistent with what we find here, these numbers also indicate that PBE (Gc, Gx) is superior for solids to PBE (Js, Gx) =PBEsol.
47. We note that unlike lattice constants and bulk moduli, the cohesive energy of solids and the atomization energy of molecules depend on the atomic energies for which PBE (Gc, Gx) performs worst. For solid-state and molecular properties not depending on calculations for isolated atoms, the advantage of PBE (Gc, Gx) is more pronounced.
48. This result conforms to the discussion of formal properties of the functionals sketched in the introduction: Of all possible variations of PBE (β,μ), only PBE (Gc, Gx) and PBE (Js, Jr) take their parameters from the same source, thereby allowing the benefit of error cancellation to a larger extent than mixed choices. And of all possible alternatives to the original PBE, only PBE (Gc, Gx) and PBE (Jr, Gx) do not use TPSS JSEs that themselves were obtained using the original PBE functional within TPSS. We recognize that neither of these two criteria is very stringent, but we also note that taken together they uniquely select PBE (Gc, Gx) as the most appealing variant, independently of, but in agreement with, the empirical findings presented above.
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