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Zusatztext The density functional theory has finally brought quantum mechanics into materials science. Its proven ability to produce correct predictions of properties of real materials means that it has taken over as the premier method in solid state materials, ultimately because of its suitability as a numerical method. While traditional books still build from analytically tractable models, this book reflects more accurately current practice. The book will be ideal for a graduate-level student with a grounding in quantum mechanics, and could be tackled in an undergraduate course. Informationen zum Autor Feliciano Giustino is an Associate Professor of Materials Modelling in the Department of Materials at the University of Oxford, the co-Director of the Materials Modelling Laboratory, and Associate Editor of the European Physical Journal B. He holds an MSc in Nuclear Engineering from the Politecnico di Torino, a PhD in Physics from the Ecole Polytechnique Fédérale de Lausanne, and before joining the Department of Materials at Oxford he was a researcher in the Department of Physics at the University of California at Berkeley. His research team specializes in the computational modelling of nanomaterials and the development of methods for electronic structure calculations. He has been recipient of the European Research Council Starting Grant and of the Leverhulme Research Leadership Award. Besides his research work, he teaches two undergraduate courses on the quantum theory of materials at the University of Oxford. Klappentext The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy. Zusammenfassung The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy. Inhaltsverzeichnis 1: Computational materials modelling from first principles 2: Many-body Schrödinger equation 3: Density-functional theory 4: Equilibrium structures of materials: fundamentals 5: Equilibrium structures of materials: calculations vs. experiment 6: Elastic properties of materials 7: Vibrations of molecules and solids 8: Phonons, vibrational spectroscopy, and thermodynamics 9: Band structures and photoelectron spectroscopy 10: Dielectric function and optical spectra 11: Density-functional theory and magnetic materials Appendix A: Derivation of the Hartree-Fock equations Appendix B: Derivation of the Kohn-Sham equations Appendix C: Numerical solution of the Kohn-Sham equations Appendix D: Reciprocal lattice and Brillouin zone Appendix E: Pseudopotentials ...
