{"product_id":"density-functional-theory-isbn-9781119840862","title":"Density Functional Theory","description":"\u003cb\u003eDensity Functional Theory\u003c\/b\u003e \u003cp\u003e\u003cb\u003eA concise and rigorous introduction to the applications of DFT calculations\u003c\/b\u003e \u003c\/p\u003e\u003cp\u003eIn the newly revised second edition of \u003ci\u003eDensity Functional Theory: A Practical Introduction\u003c\/i\u003e, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. \u003c\/p\u003e\u003cp\u003eThis new edition: \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003e Discusses in more detail the accuracy of DFT calculations and the choice of functionals\u003c\/li\u003e \u003cli\u003e Adds an overview of the wide range of available DFT codes\u003c\/li\u003e \u003cli\u003e Contains more examples on the use of DFT for high throughput materials calculations\u003c\/li\u003e \u003cli\u003e Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry\u003c\/li\u003e \u003cli\u003e Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT\u003c\/li\u003e\n\u003c\/ul\u003e \u003cp\u003ePerfect for graduate students and postdoctoral candidates in physics and engineering, \u003ci\u003eDensity Functional Theory: A Practical Introduction\u003c\/i\u003e will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.Eine prägnante, gut strukturierte Einführung in die Anwendungen von DFT-Berechnungen\u003cbr\u003e \u003cbr\u003e In der neu überarbeiteten zweiten Auflage von Density Functional Theory: A Practical Introduction liefern die Autoren eine prägnante und leicht verständliche Einführung in die wichtigsten Konzepte und praktischen Anwendungen der Dichtefunktionaltheorie (DFT), wobei der Schwerpunkt auf die DFT der ebenen Wellen gelegt wird. Die Autoren, die über jahrzehntelange Erfahrung auf diesem Gebiet verfügen, bieten Studierenden mit unterschiedlichen Vorkenntnissen ein ausgewogenes Maß an Verständlichkeit und Klarheit und haben auf diese Weise ein insgesamt sehr gut zu verstehendes Fachbuch verfasst.\u003cbr\u003e * In dieser neuen Auflage werden die Genauigkeit von DFT-Berechnungen und die Wahl der Funktionale detailliert erörtert\u003cbr\u003e * Das Werk bietet einen Überblick über ein breites Spektrum an verfügbaren DFT-Codes\u003cbr\u003e * Mit zusätzlichen Beispielen zur Nutzung von DFT für Berechnungen von Materialien mit hohem Durchsatz\u003cbr\u003e * Stärkere Hervorhebung der Berechnung von Phasendiagrammen und offener Ensemble-Methoden, die in der Elektrochemie umfassend genutzt werden.\u003cbr\u003e * In dieser erweiterten Auflage werden auch Berechnungen abgedeckt, die über die Standard-DFT hinausgehen, z. B. DFT mit Dispersionskorrektur, DFT+U und zeitabhängige DFT \u003c\/p\u003e\u003cp\u003e1 What Is Density Functional Theory?\u003c\/p\u003e \u003cp\u003e1.1 How to Approach This Book\u003c\/p\u003e \u003cp\u003e1.2 Examples of DFT in Action\u003c\/p\u003e \u003cp\u003e1.2.1 Ammonia Synthesis by Heterogeneous Catalysis\u003c\/p\u003e \u003cp\u003e1.2.2 Embrittlement of Metals by Trace Impurities\u003c\/p\u003e \u003cp\u003e1.2.3 Materials Properties for Modeling Planetary Formation\u003c\/p\u003e \u003cp\u003e1.2.4 High Throughput\/Big Data Case Study\u003c\/p\u003e \u003cp\u003e1.3 The Schrödinger Equation\u003c\/p\u003e \u003cp\u003e1.4 Density Functional Theory—From Wave Functions to Electron Density\u003c\/p\u003e \u003cp\u003e1.5 Exchange– Correlation Functional\u003c\/p\u003e \u003cp\u003e1.6 The Quantum Chemistry Tourist\u003c\/p\u003e \u003cp\u003e1.6.1 Localized and Spatially Extended Functions\u003c\/p\u003e \u003cp\u003e1.6.2 Wave-Function-Based Methods\u003c\/p\u003e \u003cp\u003e1.6.3 Hartree– Fock Method\u003c\/p\u003e \u003cp\u003e1.6.4 Beyond Hartree–Fock\u003c\/p\u003e \u003cp\u003e1.7 What Can DFT Not Do?\u003c\/p\u003e \u003cp\u003e1.8 Which DFT Code Should I Use?\u003c\/p\u003e \u003cp\u003e1.9 Density Functional Theory in Other Fields\u003c\/p\u003e \u003cp\u003e1.10 How to Approach This Book\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e2 DFT Calculations for Simple Solids\u003c\/p\u003e \u003cp\u003e2.1 Periodic Structures, Supercells, and Lattice Parameters\u003c\/p\u003e \u003cp\u003e2.2 Face-Centered Cubic Materials\u003c\/p\u003e \u003cp\u003e2.3 Hexagonal Close-Packed Materials\u003c\/p\u003e \u003cp\u003e2.4 Crystal Structure Prediction\u003c\/p\u003e \u003cp\u003e2.5 Phase Transformations\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e3 Nuts and Bolts of DFT Calculations\u003c\/p\u003e \u003cp\u003e3.1 Reciprocal Space and k Points\u003c\/p\u003e \u003cp\u003e3.1.1 Plane Waves and the Brillouin Zone\u003c\/p\u003e \u003cp\u003e3.1.2 Integrals in k Space\u003c\/p\u003e \u003cp\u003e3.1.3 Choosing k Points in the Brillouin Zone\u003c\/p\u003e \u003cp\u003e3.1.4 Metals—Special Cases in k Space; DFT+U\u003c\/p\u003e \u003cp\u003e3.1.5 Summary of k Space\u003c\/p\u003e \u003cp\u003e3.2 Energy Cutoffs\u003c\/p\u003e \u003cp\u003e3.2.1 Pseudopotentials\u003c\/p\u003e \u003cp\u003e3.3 Numerical Optimization\u003c\/p\u003e \u003cp\u003e3.3.1 Optimization in One Dimension\u003c\/p\u003e \u003cp\u003e3.3.2 Optimization in More than One Dimension\u003c\/p\u003e \u003cp\u003e3.3.3 What Do I Really Need to Know about Optimization?\u003c\/p\u003e \u003cp\u003e3.4 DFT Total Energies—An Iterative Optimization Problem\u003c\/p\u003e \u003cp\u003e3.5 Geometry Optimization\u003c\/p\u003e \u003cp\u003e3.5.1 Internal Degrees of Freedom\u003c\/p\u003e \u003cp\u003e3.5.2 Geometry Optimization with Constrained Atoms\u003c\/p\u003e \u003cp\u003e3.5.3 Optimizing Supercell Volume and Shape\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e4 Thinking About Accuracy and Choosing Functionals for DFT Calculations\u003c\/p\u003e \u003cp\u003e4.1 How Accurate Are DFT Calculations?\u003c\/p\u003e \u003cp\u003e4.2 Choosing a Functional\u003c\/p\u003e \u003cp\u003e4.3 Examples of Physical Accuracy\u003c\/p\u003e \u003cp\u003e4.3.1 Benchmark Calculations for Molecular Systems—Energy and Geometry\u003c\/p\u003e \u003cp\u003e4.3.2 Benchmark Calculations for Molecular Systems—Vibrational Frequencies\u003c\/p\u003e \u003cp\u003e4.3.3 Crystal Structures and Cohesive Energies\u003c\/p\u003e \u003cp\u003e4.3.4 Adsorption Energies and Bond Strengths\u003c\/p\u003e \u003cp\u003e4.4 How to Use the Rest of this Book\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e5 DFT Calculations for Surfaces of Solids and Interfaces in Crystals\u003c\/p\u003e \u003cp\u003e5.1 Importance of Surfaces\u003c\/p\u003e \u003cp\u003e5.2 Periodic Boundary Conditions and Slab Models\u003c\/p\u003e \u003cp\u003e5.3 Choosing k Points for Surface Calculations\u003c\/p\u003e \u003cp\u003e5.4 Classification of Surfaces by Miller Indices\u003c\/p\u003e \u003cp\u003e5.5 Surface Relaxation\u003c\/p\u003e \u003cp\u003e5.6 Calculation of Surface Energies\u003c\/p\u003e \u003cp\u003e5.7 Symmetric and Asymmetric Slab Models\u003c\/p\u003e \u003cp\u003e5.8 Surface Reconstruction\u003c\/p\u003e \u003cp\u003e5.9 Adsorbates on Surfaces\u003c\/p\u003e \u003cp\u003e5.9.1 Accuracy of Adsorption Energies\u003c\/p\u003e \u003cp\u003e5.10 Effects of Surface Coverage\u003c\/p\u003e \u003cp\u003e5.11 Grain Boundaries in Solids\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e6 DFT Calculations of Vibrational Frequencies\u003c\/p\u003e \u003cp\u003e6.1 Isolated Molecules\u003c\/p\u003e \u003cp\u003e6.2 Vibrations of a Collection of Atoms\u003c\/p\u003e \u003cp\u003e6.3 Molecules on Surfaces\u003c\/p\u003e \u003cp\u003e6.4 Zero-Point Energies\u003c\/p\u003e \u003cp\u003e6.5 Phonons and Delocalized Modes\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e7 Calculating Rates of Chemical Processes Using Transition State Theory\u003c\/p\u003e \u003cp\u003e7.1 One-Dimensional Example\u003c\/p\u003e \u003cp\u003e7.2 Multidimensional Transition State Theory\u003c\/p\u003e \u003cp\u003e7.3 Finding Transition States\u003c\/p\u003e \u003cp\u003e7.3.1 Elastic Band Method\u003c\/p\u003e \u003cp\u003e7.3.2 Nudged Elastic Band Method and the Dimer Method\u003c\/p\u003e \u003cp\u003e7.3.3 Initializing NEB Calculations\u003c\/p\u003e \u003cp\u003e7.4 Finding the Right Transition States\u003c\/p\u003e \u003cp\u003e7.5 Connecting Individual Rates to Overall Dynamics\u003c\/p\u003e \u003cp\u003e7.6 Quantum Effects and Other Complications\u003c\/p\u003e \u003cp\u003e7.6.1 High Temperatures\/Low Barriers\u003c\/p\u003e \u003cp\u003e7.6.2 Quantum Tunneling\u003c\/p\u003e \u003cp\u003e7.6.3 Zero-Point Energies\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e8 Equilibrium Phase Diagrams and Electrochemistry with Open Ensemble Methods\u003c\/p\u003e \u003cp\u003e8.1 Stability of Bulk Metal Oxides\u003c\/p\u003e \u003cp\u003e8.1.1 Examples Including Disorder—Configurational Entropy\u003c\/p\u003e \u003cp\u003e8.2 Stability of Metal and Metal Oxide Surfaces\u003c\/p\u003e \u003cp\u003e8.3 Multiple Chemical Potentials and Coupled Chemical Reactions\u003c\/p\u003e \u003cp\u003e8.4 DFT for Electrochemistry\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e9 Electronic Structure and Magnetic Properties\u003c\/p\u003e \u003cp\u003e9.1 Electronic Density of States\u003c\/p\u003e \u003cp\u003e9.2 Local Density of States and Atomic Charges\u003c\/p\u003e \u003cp\u003e9.3 Magnetism\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e10 Ab Initio Molecular Dynamics\u003c\/p\u003e \u003cp\u003e10.1 Classical Molecular Dynamics\u003c\/p\u003e \u003cp\u003e10.1.1 Molecular Dynamics with Constant Energy\u003c\/p\u003e \u003cp\u003e10.1.2 Molecular Dynamics in the Canonical Ensemble\u003c\/p\u003e \u003cp\u003e10.1.3 Practical Aspects of Classical Molecular Dynamics\u003c\/p\u003e \u003cp\u003e10.2 Ab Initio Molecular Dynamics: Gaussian Basis Sets in Non-Plane Wave Codes\u003c\/p\u003e \u003cp\u003e10.3 Applications of Ab Initio Molecular Dynamics\u003c\/p\u003e \u003cp\u003e10.3.1 Exploring Structurally Complex Materials: Liquids and Amorphous Phases\u003c\/p\u003e \u003cp\u003e10.3.2 Exploring Complex Energy Surfaces\u003c\/p\u003e \u003cp\u003e10.4 Time-Dependent Density Functional Theory\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e11 Methods beyond “Standard” Calculations\u003c\/p\u003e \u003cp\u003e11.1 Choosing a Functional (Revisited)\u003c\/p\u003e \u003cp\u003e11.2 Estimating Uncertainties in DFT Results Using the BEEF Approach\u003c\/p\u003e \u003cp\u003e11.3 DFT+X Methods for Improved Treatment of Electron Correlation\u003c\/p\u003e \u003cp\u003e11.3.1 Dispersion Interactions and DFT-D and D2, D3, TS methods\u003c\/p\u003e \u003cp\u003e11.4 Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U\u003c\/p\u003e \u003cp\u003e11.5 RPA\u003c\/p\u003e \u003cp\u003e11.6 Larger System Sizes with Linear Scaling Methods and Classical Force Fields\u003c\/p\u003e \u003cp\u003e11.7 Conclusion\u003c\/p\u003e  \u003cp\u003e\u003cb\u003eDavid S. Sholl\u003c\/b\u003e leads the Transformational Decarbonization Initiative at the Oak Ridge National Laboratory and is a Professor of Chemical \u0026amp; Biomolecular Engineering at the Georgia Institute of Technology. \u003c\/p\u003e\u003cp\u003e\u003cb\u003eJanice A. Steckel\u003c\/b\u003e is a Physical Scientist at the United States Department of Energy, National Energy Technology Laboratory in Pittsburgh, Pennsylvania.   \u003c\/p\u003e\u003cp\u003e\u003cb\u003eA concise and rigorous introduction to the applications of DFT calculations\u003c\/b\u003e \u003c\/p\u003e\u003cp\u003eIn the newly revised second edition of \u003ci\u003eDensity Functional Theory: A Practical Introduction\u003c\/i\u003e, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. \u003c\/p\u003e\u003cp\u003eThis new edition: \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003e Discusses in more detail the accuracy of DFT calculations and the choice of functionals\u003c\/li\u003e \u003cli\u003e Adds an overview of the wide range of available DFT codes\u003c\/li\u003e \u003cli\u003e Contains more examples on the use of DFT for high throughput materials calculations\u003c\/li\u003e \u003cli\u003e Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry\u003c\/li\u003e \u003cli\u003e Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT\u003c\/li\u003e\n\u003c\/ul\u003e \u003cp\u003ePerfect for graduate students and postdoctoral candidates in physics and engineering, \u003ci\u003eDensity Functional Theory: A Practical Introduction\u003c\/i\u003e will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989039759589,"sku":"NP9781119840862","price":103.0,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9781119840862.jpg?v=1761782542","url":"https:\/\/k12savings.com\/es\/products\/density-functional-theory-isbn-9781119840862","provider":"K12savings","version":"1.0","type":"link"}