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The local density functional

The local density approximation (LDA) requires that the exchange-correlation potential be given as a function of the electron density at a given point in space. For this part of our study, we use the form of the exchange-correlation potential given by Vosko, Wilk, and Nusair (VWN)[4]. The form is a fit to the Ceperley-Alder electron gas study [6]. The VWN functional reproduces the random phase approximation (RPA) results for a uniform electron gas in the high density limit, it reproduces the spin-stiffness constant calculated in the RPA in the paramagnetic limit of a uniform electron gas, and it is uniformly differentiable as a function of the electron gas parameter, . It is also in standard use, or available as an option, in many electronic structure codes, and thereby provides a convenient reference potential for checking the accuracy of numerical calculations.

We now summarize the form of the VWN functional.
The exchange-correlation energy per electron is separated into two parts, an exchange term and a correlation term.


In the RLDA and ScRLDA calculations, we use the relativistic corrections to the energy density functional proposed by MacDonald and Vosko [7].

next up previous
Next: The exchange term Up: Procedure Previous: Procedure