Exchange and correlation near the nucleus in density functional theory

Alternative separation of exchange and correlation in density-functional theory

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals

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Density-functional approximations for exchange and correlation

Density-functional theory (DFT) is based on two pivotal theorems due to Hohenberg and Kohn [1]. The first theorem states that the ground-state density ρ(r) of a system of electrons uniquely determines the Hamiltonian and hence all properties that can be derived from it. Using mathematical language we can say that the total electronic energy of the system is a functional of the electron density,

Sum rules and bounds on the exchange and correlation energy functional of current-density functional theory

The exact expression for the exchange-correlation energy functional Exc@r ,jp# of the current-density functional theory ~CDFT! is derived by means of the coupling-constant integration technique. It contains the coupling-constant-averaged pair correlation function, which is a functional of the electron density r(r) and paramagnetic current density jp(r). On the basis of this expression, the loca...

Vorticity expansion approximation of the exchange-correlation energy functional in current density functional theory

We propose the vorticity expansion approximation VEA formulas of the exchange and correlation energy functionals of the current density functional theory CDFT . They have a form of the second-order expansion with respect to the vorticity. Expansion coefficients are determined by requiring them to satisfy exact relations that have been derived from scaling properties of exchange and correlation ...