Comment on “More accurate generalized gradient approximation for solids”
Comment on “More accurate generalized gradient approximation for solids”
Zhao, Yan ; Truhlar, Donald G
2008-11-15 00:00:00
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.
http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.pngPhysical Review BAmerican Physical Society (APS)http://www.deepdyve.com/lp/american-physical-society-aps/comment-on-more-accurate-generalized-gradient-approximation-for-solids-A2EgQdbAYE
Comment on “More accurate generalized gradient approximation for solids”
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.
Journal
Physical Review B
– American Physical Society (APS)
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