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

By: Sholl, David S.
Contributor(s): Steckel, Janice A.
Material type: TextTextPublisher: Hoboken, N.J. : Wiley, c2009Description: xii, 238 p. : ill. ; 25 cm.ISBN: 9780470373170 (cloth); 0470373172 (cloth).Subject(s): Density functionals | Mathematical physics | Quantum chemistryDDC classification: 530.14/4 Other classification: UL 2000 | VE 5650 Online resources: Table of contents only | Table of contents
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.
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Item type Current location Call number Copy number Status Date due Barcode
Books Books African Development Bank Library (AfDBL)
General Stacks
QC20 .7. D43S55 2009 (Browse shelf) 1 Available 3456

Includes bibliographical references and index.

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.

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.

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