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Cover: 9780199662449 | Materials Modelling using Density Functional Theory | Giustino | Buch
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Materials Modelling Using Density Functional Theory
Properties and Predictions
Taschenbuch von Feliciano Giustino
Sprache: Englisch

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Beschreibung
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.
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.
Über den 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.
Inhaltsverzeichnis
  • 1: Computational materials modelling from first principles

  • 2: Many-body Schrödinger equation

  • 3: Density-functional theory

  • 4: Equilibrium structures of materials: fundamentals

  • 5: Equilobrium structures of materials: calculation 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

Details
Erscheinungsjahr: 2014
Fachbereich: Atomphysik & Kernphysik
Genre: Importe, Physik
Rubrik: Naturwissenschaften & Technik
Medium: Taschenbuch
Inhalt: Kartoniert / Broschiert
ISBN-13: 9780199662449
ISBN-10: 0199662444
Sprache: Englisch
Einband: Kartoniert / Broschiert
Autor: Giustino, Feliciano
Hersteller: Oxford University Press
Verantwortliche Person für die EU: Deutsche Bibelgesellschaft, Postfach:81 03 40, D-70567 Stuttgart, vertrieb@dbg.de
Maße: 246 x 172 x 104 mm
Von/Mit: Feliciano Giustino
Erscheinungsdatum: 15.07.2014
Gewicht: 0,755 kg
Artikel-ID: 105424445
Über den 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.
Inhaltsverzeichnis
  • 1: Computational materials modelling from first principles

  • 2: Many-body Schrödinger equation

  • 3: Density-functional theory

  • 4: Equilibrium structures of materials: fundamentals

  • 5: Equilobrium structures of materials: calculation 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

Details
Erscheinungsjahr: 2014
Fachbereich: Atomphysik & Kernphysik
Genre: Importe, Physik
Rubrik: Naturwissenschaften & Technik
Medium: Taschenbuch
Inhalt: Kartoniert / Broschiert
ISBN-13: 9780199662449
ISBN-10: 0199662444
Sprache: Englisch
Einband: Kartoniert / Broschiert
Autor: Giustino, Feliciano
Hersteller: Oxford University Press
Verantwortliche Person für die EU: Deutsche Bibelgesellschaft, Postfach:81 03 40, D-70567 Stuttgart, vertrieb@dbg.de
Maße: 246 x 172 x 104 mm
Von/Mit: Feliciano Giustino
Erscheinungsdatum: 15.07.2014
Gewicht: 0,755 kg
Artikel-ID: 105424445
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