Chemical Physics Letters 296, 307 - 312 (1998)

Gradient Correction to the Exchange Pair-Correlation Function of the Weighted Spin-Density Approximation in the Density Functional Formalism

O.V. Gritsenko, N.A. Cordero, A. Rubio, J.A. Alonso

A gradient correction to the exchange pair-correlation function G_xσ^hom(r₁₂) of the homogeneous electron gas is developed in order to improve its performance for inhomogeneous systems within the weighted spin-density approximation (WSDA) of density functional theory. The correction factor has the form of a Padé-type approximant of the dimensionless gradient (n_σ is the electron spin-density) and of the dimensionless argument ( is the weighted spin-density Fermi momentum and r₁₂ is the interelectronic distance). In the zero-gradient limit the corrected pair-correlation function reduces to G_xσ^hom, while for atoms the present WSDA with gradient correction (WSDA-GC) provides a substantial improvement of the calculated exchange energies compared to the standard WSDA based on G_xσ^hom.

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http://dx.doi.org/10.1016/S0009-2614(98)01039-2

Related Research Areas

• Foundations of Time-dependent Density Functional Theory