Density Functional Theory of Electronic Structure

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What atoms, molecules and solids can exist, and with what properties? Answers are found from selfconsistent electronic- structure calculations within the Hohenberg-Kohn-Sham density functional theory, which treats the Pauli and Coulomb correlations between electrons in a perspicuous and tractable but approximate way. The primary goal of the proposed research is to develop and test a semi-local generalization of the popular local approximation for the exchange-correlation energy as a functional of the electron density n(r). Regarded either as a generalization of the gradient expansion or as a "linear density approximation," the new functional should offer significantly increased chemical accuracy over the local density approximation, at the price of a slight increase in computational effort. The spin-density version will also be sought and tested. Secondary goals include (a) a better understanding of fully nonlocal and semi-local approximations, (b) an improved semi- local density functional for the kinetic energy, which could be useful in exploratory calculations or in early iterations of the selfconsistency loop, and (c) applied calculations for metal surfaces and charged metallic particles.