a practical introduction Sholl, David S. creator Steckel, Janice A. text nju Hoboken, N.J Wiley c2009 2009 monographic eng

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xii, 238 p. : ill. ; 25 cm. 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 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 David S. Sholl and Jan Stecket Includes bibliographical references and index Density functionals Mathematical physics Quantum chemistry 0470373172 9780470373170 UMP 090904 20251117150454.0 vtls000043298