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This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Density functionals --- Electronic structure --- Quantum chemistry --- Quantum theory --- Density functionals. --- Electronic structure. --- Quantum chemistry. --- Quantum theory. --- fysicochemie --- Atomic physics --- Chemical bonds. Valence --- Molecular physics --- 530.145 --- 539.194 --- #WSCH:AAS2 --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis --- 539.194 Internal mechanics of molecules. Energy relationships. Vibration and rotation in molecules. Electronic levels. Bonds. Resonance energies, potentials. Nuclear coupling. Polarizability etc. --- Internal mechanics of molecules. Energy relationships. Vibration and rotation in molecules. Electronic levels. Bonds. Resonance energies, potentials. Nuclear coupling. Polarizability etc. --- 530.145 Quantum theory --- Quantum dynamics --- Quantum mechanics --- Quantum physics --- Physics --- Mechanics --- Thermodynamics --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Excited state chemistry --- Structure électronique --- Chimie quantique --- Théorie quantique --- Fonctionnelles densité --- Internal mechanics of molecules. Energy relationships. Vibration and rotation in molecules. Electronic levels. Bonds. Resonance energies, potentials. Nuclear coupling. Polarizability etc