A classical fluid-like approach to the density-functional formalism of many-electron systems

Abstract

Within the framework of a new local thermodynamic transcription [Ghosh, Berkowitz, and Parr, Proc. Natl. Acad. Sci. U.S.A. 81, 8028 (1984)] of ground state density-functional theory, the electron cloud is interpreted as an inhomogeneous fluid at an effective local temperature. The correlation functions are defined and integral equations are introduced for this electron fluid along the lines of the theory of inhomogeneous classical liquids. An equation of state and a local compressibility equation are also developed. Extension to a mixture of two fluid components is explored as a means for investigating spin-polarized cases. The formalisms broaden the scope of the hydrodynamic analogy to quantum mechanics and provide an alternative integral equation method for calculation of the electron density of many-electron systems.