Overview

This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy the Correlation-Kinetic effects are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces.

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9781282510531

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Gives physical insight because it renders the many-fermion problem in as close to a classical mechanical and electrodynamical form as can be imagined... It is an interesting, unconventional, and useful contribution to the DFT literature. -- INT. J. QUANTUM CHEM. This book shows how in an entirely new way, it becomes plausible to use the wave function within the broad context of DFT, thus redirecting the present computational approach of attempting to approximate the presently unknown, and thus largely mysterious, HK energy functional of the density. The claim is that the simplicity of the equations of DFT is retained on the one hand, while on the other hand, ridding them of their mystery, as contained in the Kohn-Sham (KS) local potential The book describes all quantum systems, including atoms and molecules, in terms of the fields inherent to the systems deriving from their quantal sources. Indeed, an innovation of QDFT is to identify all such fields, and to explicitly writ

<p> Gives physical insight because it renders the many-fermion problem in as close to a classical mechanical and electrodynamical form as can be imagined... It is an interesting, unconventional, and useful contribution to the DFT literature. <p>-- INT. J. QUANTUM CHEM.<p> This book shows how in an entirely new way, it becomes plausible to use the wave function within the broad context of DFT, thus redirecting the present computational approach of attempting to approximate the presently unknown, and thus largely mysterious, HK energy functional of the density. The claim is that the simplicity of the equations of DFT is retained on the one hand, while on the other hand, ridding them of their mystery, as contained in the Kohn-Sham (KS) local potential The book describes all quantum systems, including atoms and molecules, in terms of the fields inherent to the systems deriving from their quantal sources. Indeed, an innovation of QDFT is to identify all such fields, and to explicitly writ

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