图书简介
This book presents a conceptual treatment of electron density with equal emphasis on computational and philosophical questions in a coherent and logically connected manner consisting of foundations, analysis, and applications. Beginning with the use of probabilities in statistical physics and the origins of quantum mechanics, the book addresses the old quantum theories of Planck, Bohr, and Sommerfeld; wave/matrix mechanics; Max Born and the probability interpretation of the wave function, and Louis de Broglie’s interpretation of fluid dynamics; the Einstein-Podolsky-Rosen paradox, Schr鰀inger’s cat and Bell’s theorem; x-ray diffraction and experimental determination of electron densities; the Hartree-Fock-Roothaan equations; Walter Kohn and the birth of DFT; the one-electron density matrix in position and momentum space; the birth of computational quantum chemistry, valence bond and molecular orbital theories, configuration interaction -- discussion concepts that have been developed by John Pople and Gaussian; spin density, current density, and time-dependent DFT; density functional polarization theory of insulators and extended systems; beyond the local density approximation -- the exchange role and generalized gradient approximations; linear scaling DFT; Robert Parr and conceptual DFT -- the chemical potential, electronegativity, hardness, softness, and extrema principles; molecular electrostatic potential and its topography; density-driven descriptors in molecular similarity analysis and drug design; and new results in the Laplacian of the momentum density. It provides a survey of all the concepts that have shaped our present understanding of electron density, and discusses how these may be implemented computationally so that electron density and reactivty can be described in molecules, reactions, and materials.
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Harvard Library
Princeton University Library
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