LEADER 05450nam 2200709Ia 450 001 9910822436203321 005 20200520144314.0 010 $a1-118-21104-9 010 $a1-282-13728-X 010 $a9786612137280 010 $a0-470-44771-0 010 $a0-470-44770-2 035 $a(CKB)1000000000747679 035 $a(EBL)433786 035 $a(OCoLC)441874984 035 $a(SSID)ssj0000354086 035 $a(PQKBManifestationID)11281490 035 $a(PQKBTitleCode)TC0000354086 035 $a(PQKBWorkID)10302183 035 $a(PQKB)10668066 035 $a(MiAaPQ)EBC433786 035 $a(Au-PeEL)EBL433786 035 $a(CaPaEBR)ebr10313627 035 $a(CaONFJC)MIL213728 035 $a(PPN)152375821 035 $a(EXLCZ)991000000000747679 100 $a20080902d2009 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aDensity functional theory$b[electronic resource] $ea practical introduction /$fDavid S. Sholl and Jan Steckel 210 $aHoboken, N.J. $cWiley$dc2009 215 $a1 online resource (252 p.) 300 $aIncludes index. 311 $a0-470-37317-2 327 $aDENSITY FUNCTIONAL THEORY; CONTENTS; Preface; 1 What Is Density Functional Theory?; 1.1 How to Approach This Book; 1.2 Examples of DFT in Action; 1.2.1 Ammonia Synthesis by Heterogeneous Catalysis; 1.2.2 Embrittlement of Metals by Trace Impurities; 1.2.3 Materials Properties for Modeling Planetary Formation; 1.3 The Schro?dinger Equation; 1.4 Density Functional Theory-From Wave Functions to Electron Density; 1.5 Exchange-Correlation Functional; 1.6 The Quantum Chemistry Tourist; 1.6.1 Localized and Spatially Extended Functions; 1.6.2 Wave-Function-Based Methods; 1.6.3 Hartree-Fock Method 327 $a1.6.4 Beyond Hartree-Fock1.7 What Can DFT Not Do?; 1.8 Density Functional Theory in Other Fields; 1.9 How to Approach This Book (Revisited); References; Further Reading; 2 DFT Calculations for Simple Solids; 2.1 Periodic Structures, Supercells, and Lattice Parameters; 2.2 Face-Centered Cubic Materials; 2.3 Hexagonal Close-Packed Materials; 2.4 Crystal Structure Prediction; 2.5 Phase Transformations; Exercises; Further Reading; Appendix Calculation Details; 3 Nuts and Bolts of DFT Calculations; 3.1 Reciprocal Space and k Points; 3.1.1 Plane Waves and the Brillouin Zone 327 $a3.1.2 Integrals in k Space3.1.3 Choosing k Points in the Brillouin Zone; 3.1.4 Metals-Special Cases in k Space; 3.1.5 Summary of k Space; 3.2 Energy Cutoffs; 3.2.1 Pseudopotentials; 3.3 Numerical Optimization; 3.3.1 Optimization in One Dimension; 3.3.2 Optimization in More than One Dimension; 3.3.3 What Do I Really Need to Know about Optimization?; 3.4 DFT Total Energies-An Iterative Optimization Problem; 3.5 Geometry Optimization; 3.5.1 Internal Degrees of Freedom; 3.5.2 Geometry Optimization with Constrained Atoms; 3.5.3 Optimizing Supercell Volume and Shape; Exercises; References 327 $aFurther ReadingAppendix Calculation Details; 4 DFT Calculations for Surfaces of Solids; 4.1 Importance of Surfaces; 4.2 Periodic Boundary Conditions and Slab Models; 4.3 Choosing k Points for Surface Calculations; 4.4 Classification of Surfaces by Miller Indices; 4.5 Surface Relaxation; 4.6 Calculation of Surface Energies; 4.7 Symmetric and Asymmetric Slab Models; 4.8 Surface Reconstruction; 4.9 Adsorbates on Surfaces; 4.9.1 Accuracy of Adsorption Energies; 4.10 Effects of Surface Coverage; Exercises; References; Further Reading; Appendix Calculation Details 327 $a5 DFT Calculations of Vibrational Frequencies5.1 Isolated Molecules; 5.2 Vibrations of a Collection of Atoms; 5.3 Molecules on Surfaces; 5.4 Zero-Point Energies; 5.5 Phonons and Delocalized Modes; Exercises; Reference; Further Reading; Appendix Calculation Details; 6 Calculating Rates of Chemical Processes Using Transition State Theory; 6.1 One-Dimensional Example; 6.2 Multidimensional Transition State Theory; 6.3 Finding Transition States; 6.3.1 Elastic Band Method; 6.3.2 Nudged Elastic Band Method; 6.3.3 Initializing NEB Calculations; 6.4 Finding the Right Transition States 327 $a6.5 Connecting Individual Rates to Overall Dynamics 330 $aDemonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread 606 $aDensity functionals 606 $aMathematical physics 606 $aQuantum chemistry 615 0$aDensity functionals. 615 0$aMathematical physics. 615 0$aQuantum chemistry. 676 $a530.14/4 686 $aUL 2000$2rvk 686 $aVE 5650$2rvk 700 $aSholl$b David S$0323541 701 $aSteckel$b Janice A$0323542 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910822436203321 996 $aDensity functional theory$9769123 997 $aUNINA