Density functional theory a practical introduction / David S. Sholl, Janice A. Steckel.

Author/creator Sholl, David S.
Other author Steckel, Janice A.
Format Electronic
Publication InfoHoboken, N.J. : Wiley,
Descriptionxii, 238 p. : ill. ; 25 cm.
Supplemental ContentFull text available from Ebook Central - Academic Complete
Subjects
Density functionals.
Mathematical physics.
Quantum chemistry.

Contents What Is Density Functional Theory? -- DFT Calculations for Simple Solids -- Nuts and Bolts of DFT Calculations -- DFT Calculations for Surfaces of Solids -- DFT Calculations of Vibrational Frequencies -- Calculating Rates of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams from Ab Initio Thermodynamics -- Electronic Structure and Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy and Methods beyond "Standard" Calculations.
Summary This work provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals who have never performed DFT calculations before. It includes worked examples and problems sets which will test the reader's ability to apply what they've learned.
Bibliography noteIncludes bibliographical references and index.
Access restrictionAvailable only to authorized users.
Technical detailsMode of access: World Wide Web
Genre/formElectronic books.
LCCN 2008038603
ISBN9780470373170 (cloth)
ISBN0470373172 (cloth)

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Electronic Resources Access Content Online ✔ Available