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Density Functional Theory of Polar Insulators
X. Gonze, Ph. Ghosez, R. W. Godby
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the…
Generalized gradient approximations to density functional theory: comparison with exact results
Claudia Filippi, Xavier Gonze, C. J. Umrigar
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exch…
Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach
Claudia Filippi, C. J. Umrigar, Xavier Gonze
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separ…