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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Perdew, John P., Chevary, J. A., Vosko, S. H., Jackson, Koblar A., Pederson, Mark R., Singh, D. J., Fiolhais, Carlos·1992·Physical Review B

DOI 10.1103/physrevb.46.6671

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Abstract

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space cutoff of the spurious long-range components of the second-order gradient expansion for the exchange-correlation hole. We have found that this density functional performs well in numerical tests for a variety of systems: (1) Total energies of 30 atoms are highly accurate. (2) Ionization energies and electron affinities are improved in a statistical sense, although significant interconfigurational and interterm errors remain. (3) Accurate atomization energies are found for seven hydrocarbon molecules, with a rms error per bond of 0.1 eV, compared with 0.7 eV for the LSD approximation and 2.4 eV for the Hartree-Fock approximation. (4) For atoms and molecules, there is a cancellation of error between density functionals for exchange and correlation, which is most striking whenever the Hartree-Fock result is furthest from experiment. (5) The surprising LSD underestimation of the lattice constants of Li and Na by 3--4 % is corrected, and the magnetic ground state of solid Fe is restored. (6) The work function, surface energy (neglecting the long-range contribution), and curvature energy of a metallic surface are all slightly reduced in comparison with LSD. Taking account of the positive long-range contribution, we find surface and curvature energies in good agreement with experimental or exact values. Finally, a way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects.

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Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
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Authors: Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C.
Venue: Physical Review B
Publisher: American Physical Society (APS)
Published: 1992-09-15
Volume: 46
Issue: 11
Pages: 6671-6687
ISSN: 0163-1829 (ISSN-L)
1095-3795
DOI: 10.1103/physrevb.46.6671
OpenAlex: W3206606417
Cited by: 22,269
References: 2
FWCI: 48.77
Type: journal article
Language: en
Open access: closed
Licence: link.aps.org/licenses/aps-default-license (vor)

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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