Density functional theory of atoms and molecules : Robert G. Parr and Weitao Yang. / by Robert G. Parr. and Yang Weitao

By:

Parr, Robert G [author]

Contributor(s):

Weitao,Yang [joint author]

Material type: Text

TextLanguage: English Publication details: Oxford ; New York : Oxford University Press, 1989.Description: ix, 333 pISBN:

9780195092769

Subject(s):

Quantum theory

DDC classification:

530.41 PAR/D

Summary: 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.

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Holdings
Item type	Current library	Home library	Call number	Status	Date due	Barcode	Item holds
Technical Reference Book	Central Library, IIT Bhubaneswar	Central Library, IIT Bhubaneswar	530.41 PAR/D (Browse shelf(Opens below))	Checked out	17/03/2023	6700

Total holds: 0

Includes Index.

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.

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