Comment on "More accurate generalized gradient approximation for solids"

Yan Zhao; Donald G. Truhlar

doi:10.1103/PhysRevB.78.197101

Comment on "More accurate generalized gradient approximation for solids"

Yan Zhao, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

We point out an issue in the derivation of a nonempirical parameter in the Wu-Cohen exchange functional. With the value of the parameter that yields the correct fourth-order gradient expansion of the functional, the performance of the Wu-Cohen exchange functional is worse than the Perdew-Burke-Ernzerhof functional.

Original language	English (US)
Article number	197101
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	78
Issue number	19
DOIs	https://doi.org/10.1103/PhysRevB.78.197101
State	Published - Nov 19 2008

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10.1103/PhysRevB.78.197101

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abstract = "We point out an issue in the derivation of a nonempirical parameter in the Wu-Cohen exchange functional. With the value of the parameter that yields the correct fourth-order gradient expansion of the functional, the performance of the Wu-Cohen exchange functional is worse than the Perdew-Burke-Ernzerhof functional.",

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Comment on "More accurate generalized gradient approximation for solids"

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