Density-functional Study of Small Molecules within the Krieger-Li-Iafrate Approximation

Details Density-functional Study of Small Molecules within the Krieger-Li-Iafrate Approximation Density-functional Study of Small Molecules within the Krieger-Li-Iafrate Approximation

1999-09-05

arxiv.org/abs/physics/9909006v1

Phys. Rev. B vol. 60 page 3633 (1999)

Physics

Chemical Physics

16 pages including 1 fugure, to be published in Phys. Rev. A Nov. 1 '99

Scientific paper

10.1103/PhysRevA.60.3633

We report density-functional studies of several small molecules ($H_{2}, N_{2}, CO, H_{2}O$, and $CH_{4}$) within the Krieger-Li-Iafrate (KLI) approximation to the exact Kohn-Sham local exchange potential, using a three-dimensional real-space finite-difference pseudopotential method. It is found that exchange-only KLI leads to markedly improved eigenvalue spectra compared to those obtained within the standard local-density approximation (LDA), the generalized gradient approximation (GGA), and the Hartree-Fock (HF) method. For structural properties, exchange-only KLI results are close to the corresponding HF values. We find that the addition of LDA or GGA correlation energy functionals to the KLI exact exchange energy functional does not lead to systematic improvements.

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