Authors
John P Perdew, John A Chevary, Sy H Vosko, Koblar A Jackson, Mark R Pederson, Dig J Singh, Carlos Fiolhais
Publication date
1992/9/15
Journal
Physical review B
Volume
46
Issue
11
Pages
6671
Publisher
American Physical Society
Description
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 …
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JP Perdew, JA Chevary, SH Vosko, KA Jackson… - Physical review B, 1992