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Computational Approaches to Energy Materials; Contents; About the Editors; List of Contributors; Preface; Acknowledgments; 1 Computational Techniques; 1.1 Introduction; 1.2 Atomistic Simulations; 1.2.1 Basic Concepts; 1.2.2 Parameterization; 1.2.3 Parameter Sets; 1.2.4 Implementation; 1.3 Electronic Structure Techniques; 1.3.1 Wavefunction Methods; 1.3.1.1 Hartree-Fock Theory; 1.3.1.2 Post-Hartree-Fock Approaches; 1.3.1.3 Semi-empirical Wavefunction Methods; 1.3.2 Density Functional Theory; 1.3.2.1 Exchange-Correlation Functionals; 1.3.2.2 Semi-empirical Density Functional Approaches
1.3.3 Excited States1.4 Multiscale Approaches; 1.4.1 Hybrid QM/MM Embedding Techniques; 1.4.2 Beyond Atomistic Models; 1.5 Boundary Conditions; 1.6 Point-Defect Simulations; 1.6.1 Mott-Littleton Approach; 1.6.2 Periodic Supercell Approach; 1.7 Summary; References; 2 Energy Generation: Solar Energy; 2.1 Thin-Film Photovoltaics; 2.2 First-Principles Methods for Electronic Excitations; 2.2.1 Hedin's Equations and the GW Approximation; 2.2.2 Hybrid Functionals; 2.2.3 Bethe-Salpeter Equation; 2.2.4 Model Kernels for TDDFT; 2.3 Examples of Applications; 2.3.1 Cu-Based Thin-Film Absorbers
2.3.2 Delafossite Transparent Conductive Oxides2.4 Conclusions; References; 3 Energy Generation: Nuclear Energy; 3.1 Introduction; 3.2 Radiation Effects in Nuclear Materials; 3.2.1 Fission; 3.2.1.1 Structural Materials; 3.2.1.2 Fuel; 3.2.1.3 Cladding; 3.2.2 Fusion; 3.2.2.1 Structural Materials; 3.2.2.2 Plasma-Facing Materials; 3.2.3 Waste Disposal; 3.3 Modeling Radiation Effects; 3.3.1 BCA Modeling; 3.3.2 Molecular Dynamics; 3.3.2.1 Cascade Simulations; 3.3.2.2 Sputtering Simulations; 3.3.3 Monte Carlo Simulations; 3.3.3.1 Kinetic Monte Carlo; 3.3.3.2 Object Kinetic Monte Carlo
3.3.3.3 Transition Rates3.3.3.4 Examples; 3.3.4 Cluster Dynamics; 3.3.4.1 Examples; 3.3.4.2 Comparison with OKMC; 3.3.5 Density Functional Theory; 3.3.5.1 Interatomic Potentials; 3.3.5.2 Transition Rates; 3.4 Summary and Outlook; References; 4 Energy Storage: Rechargeable Lithium Batteries; 4.1 Introduction; 4.2 Overview of Computational Approaches; 4.3 Li-Ion Batteries; 4.4 Cell Voltages and Structural Phase Stability; 4.5 Li-Ion Diffusion and Defect Properties; 4.6 Surfaces and Morphology; 4.7 Current Trends and Future Directions; 4.8 Concluding Remarks; References
5 Energy Storage: Hydrogen5.1 Introduction; 5.2 Computational Approach in Hydrogen Storage Research; 5.3 Chemisorption Approach; 5.4 Physisorption Approach; 5.5 Spillover Approach; 5.6 Kubas-Type Approach; 5.7 Conclusion; References; 6 Energy Conversion: Solid Oxide Fuel Cells; 6.1 Introduction; 6.2 Computational Details; 6.3 Cathode Materials and Reactions; 6.3.1 Surfaces: LaMnO3 and (La,Sr)MnO3 Perovskites; 6.3.1.1 Surface Termination, Surface Point Defects; 6.3.1.2 Oxygen Adsorption and Diffusion; 6.3.1.3 Rate-Determining Step of the Surface Reaction
6.3.2 Bulk Properties of Multicomponent Perovskites
"Outlining their strengths, limitations, contemporary, and future applications, Computational Approaches to Energy Materials is the first authoritative resource to present a broad survey of computational techniques for the development of energy materials. Printed in full color to aid interpretation of materials simulations, this accessible and much-needed text includes all current methodologies based on electronic structure, interatomic potential, and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research"--
"This authoritative but accessible text is the first book on the market presenting a broad survey of computational techniques for the development of energy materials, outlining their strengths, limitations, contemporary and future applications"--
Description based on print version record and CIP data provided by publisher.