About this product

Product Identifiers

PublisherWiley & Sons, Incorporated, John

ISBN-103527303723

ISBN-139783527303724

eBay Product ID (ePID)1867452

Product Key Features

Number of Pages313 Pages

LanguageEnglish

Publication NameChemist's Guide to Density Functional Theory

SubjectPhysics / Quantum Theory, Chemistry / Physical & Theoretical, Physics / General

Publication Year2001

FeaturesRevised

TypeTextbook

Subject AreaScience

AuthorMax C. Holthausen, Wolfram Koch

FormatTrade Paperback

Dimensions

Item Height0.7 in

Item Weight21.9 Oz

Item Length9.7 in

Item Width6.8 in

Additional Product Features

Edition Number2

Intended AudienceScholarly & Professional

Dewey Edition21

TitleLeadingA

IllustratedYes

Dewey Decimal541.28

Table Of ContentPART A: THE DEFINITION OF THE MODEL Elementary Quantum Chemistry Electron Density and Hole Functions The Electron Density as Basic Variable: Early Attempts The Hohenberg-Kohn Theorems The Kohn-Sham Approach The Quest for Approximate Exchange-Correlation Functionals The Basic Machinery of Density Functional Programs PART B: THE PERFORMANCE OF THE MODEL Molecular Structures and Vibrational Frequencies Relative Energies and Thermochemistry Electric Properties Magnetic Properties Hydrogen Bonds and Weakly Bound Systems Chemical Reactivity: Exploration of Potential Energy Surfaces

Edition DescriptionRevised edition

Synopsis"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Rague Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem., "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done " Paul von Ragu? Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject. ...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. ...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem., Dichtefunktionaltheorie (DFT) ist der "Shooting-star" unter den quantenchemischen Berechnungsmethoden, die in der Computer-Chemie verwendet werden. Besonders das exzellente "Preis-Leistungsverhältnis" stimuliert das explosionsartige Wachstum von DFT-Anwendungen in praktisch allen Gebieten der Chemie. Allerdings laufen Anwender, deren Spezialgebiet nicht die Quantentheorie ist, bei der Benutzung von DFT-Programmen als "Black-Box"-Werkzeug Gefahr, dass sie die Stärken und die Grenzen der Methode falsch einschätzen. Genau für solche Anwender ist dieses Buch geschrieben. Es ist ein zuverlässiger Führer durch das "Minenfeld" der Fehlinterpretation. "Chemiker, denen die konventionelle Quantentheorie geläufig ist, werden dieses Buch begrü en und von ihm sehr profitieren. Es ist eine besonders instruktive, solide und klar geschriebene Darstellung der Dichtefunktionaltheorie, ihres Fundaments, ihrer Konzepte, Terminologie und Leistungsfähigkeit in vielen Anwendungen. Nutzer von DFT für Struktur-, Energie- und Moleküleigenschaftsberechnungen sowie Untersuchungen von Reaktionsmechanismen werden angeleitet, die optimale Entscheidung für die effektivste Methode zu treffen. Gut gemacht!" Paul von Ragué Schleyer, Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications.|9783527303724|