00000cam a22000004i 4500 UP-99796217612317762 Buklod 20161208094322.0 m |o d | ta 080902s2009 njua rb |001 0|eng d 9780470373170 (iLib)UPD-00259713411 DLC DMSEP rda eng QC 20.7 D43 S56 2009 Sholl, David S. author Density functional theory a practical introduction David S. Sholl, Janice A. Steckel. Hoboken, N.J. Wiley [2009] xii, 238 pages illustrations 25 cm text rdacontent unmediated rdamedia volume rdacarrier 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. Density functionals. Mathematical physics. Quantum chemistry. Steckel, Janice A. author. FO UPD DSCI QC 20.7.D43 S56 2009 Book