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Density-functional theory of atoms and molecules


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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 ...

Density-Functional Theory of Atoms and Molecules 1994, Oxford University Press, USA

ISBN-13: 9780195092769

Revised edition

Trade paperback

Density-Functional Theory of Atoms and Molecules 1989, Oxford University Press, USA, New York, NY

ISBN-13: 9780195042795