Density-Functional Theory of Atoms and Molecules

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ID: 290733
1995
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Abstract
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.
Reference Key
openalex_W4300109386 Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Robert G. Parr, Weitao Yang
Journal Oxford University Press eBooks
Year 1995
DOI
10.1093/oso/9780195092769.001.0001
URL
https://doi.org/10.1093/oso/9780195092769.001.0001
Keywords Keywords not found

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