Simple and Accurate Exchange Energy for Density Functional Theory

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals

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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...

Two-dimensional limit of exchange-correlation energy functional approximations in density functional theory

We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron gas and two-electron quantum dot, we show a fundamental limitation of the local density approximation (LDA), and its semi-local extensions, generalized gradi...

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 ...

Simple descriptors for proton-conducting perovskites from density functional theory