Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew, Adrienn Ruzsinszky, G. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, Kieron Burke

Research output: Contribution to journalArticle

3622 Citations (Scopus)

Abstract

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.

Original languageEnglish
Article number136406
JournalPhysical Review Letters
Volume100
Issue number13
DOIs
Publication statusPublished - Apr 4 2008

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gradients
expansion
approximation
restoration
atoms
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Perdew, J. P., Ruzsinszky, A., Csonka, G., Vydrov, O. A., Scuseria, G. E., Constantin, L. A., ... Burke, K. (2008). Restoring the density-gradient expansion for exchange in solids and surfaces. Physical Review Letters, 100(13), [136406]. https://doi.org/10.1103/PhysRevLett.100.136406

Restoring the density-gradient expansion for exchange in solids and surfaces. / Perdew, John P.; Ruzsinszky, Adrienn; Csonka, G.; Vydrov, Oleg A.; Scuseria, Gustavo E.; Constantin, Lucian A.; Zhou, Xiaolan; Burke, Kieron.

In: Physical Review Letters, Vol. 100, No. 13, 136406, 04.04.2008.

Research output: Contribution to journalArticle

Perdew, JP, Ruzsinszky, A, Csonka, G, Vydrov, OA, Scuseria, GE, Constantin, LA, Zhou, X & Burke, K 2008, 'Restoring the density-gradient expansion for exchange in solids and surfaces', Physical Review Letters, vol. 100, no. 13, 136406. https://doi.org/10.1103/PhysRevLett.100.136406
Perdew, John P. ; Ruzsinszky, Adrienn ; Csonka, G. ; Vydrov, Oleg A. ; Scuseria, Gustavo E. ; Constantin, Lucian A. ; Zhou, Xiaolan ; Burke, Kieron. / Restoring the density-gradient expansion for exchange in solids and surfaces. In: Physical Review Letters. 2008 ; Vol. 100, No. 13.
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