03456nam 2200673 450 991045100470332120200520144314.00-19-756070-90-19-987872-297866105277000-19-535773-61-4294-0606-2(CKB)1000000000410977(StDuBDS)AH24084085(MiAaPQ)EBC4702301(StDuBDS)EDZ0002341698(MiAaPQ)EBC1591186(Au-PeEL)EBL4702301(CaPaEBR)ebr11273501(OCoLC)969638645(Au-PeEL)EBL1591186(OCoLC)908078652(EXLCZ)99100000000041097720161012h19891989 uy 0engur|||||||||||rdacontentrdamediardacarrierDensity-functional theory of atoms and molecules /Robert G. Parr and Weitao YangOxford University Press ;Clarendon Press :New York, New York :Oxford, [England],1989.©19891 online resource (ix,333p. )illInternational Series of Monographs on Chemistry ;16Previously issued in print: 1989.0-19-509276-7 Includes bibliographical references and indexes.1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental derivatives; 6. Thomas-Fermi and related models; 7. The Kohn-Sham method: Basic principles; 8. The Kohn-Sham method: Elaboration; 9. Extensions; 10. Aspects of atoms and molecules; 11. Miscellany; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theoryThis text 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 volume is intended for physicists, chemists, and advanced students in chemistry.International series of monographs on chemistry ;16.Electronic structureDensity functionalsQuantum theoryQuantum chemistryElectronic books.Electronic structure.Density functionals.Quantum theory.Quantum chemistry.530.4/1Parr Robert G.1921-66756Yang WeitaoMiAaPQMiAaPQMiAaPQBOOK9910451004703321Density-functional theory of atoms and molecules2473222UNINA