## Electronic Structure: Basic Theory and Practical MethodsThe study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader -- Cambridge University Press. |

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### Contents

Overview and background topics | 1 |

Overview | 11 |

Theoretical background | 52 |

Periodic solids and electron bands | 73 |

Uniform electron gas and simple metals | 100 |

Density functional theory | 119 |

The KohnSham ansatz | 135 |

Functionals for exchange and correlation | 152 |

phonons magnons | 387 |

Excitation spectra and optical properties | 406 |

Wannier functions | 418 |

Polarization localization and Berrys phases | 434 |

Locality and linear scaling ON methods | 450 |

Where to find more | 475 |

Basic definitions and variational equations | 476 |

Appendix E Dielectric functions and optical properties | 492 |

Solving KohnSham equations | 172 |

Important preliminaries on atoms | 187 |

Pseudopotentials | 204 |

the three | 233 |

full calculations | 254 |

tightbinding | 272 |

full calculations | 298 |

APW KKR MTO | 313 |

linear methods | 345 |

Predicting properties of matter from electronic | 369 |

Smeared nuclei or ions | 505 |

Surface and interface dipoles | 507 |

Stress from twobody pairwise forces | 514 |

Energy density | 523 |

Alternative force expressions | 532 |

Appendix K Useful relations and formulas | 539 |

Iterative methods in electronic structure | 556 |

Appendix N Code for empirical pseudopotential and tightbinding | 573 |

618 | |

### Other editions - View all

Electronic Structure: Basic Theory and Practical Methods Richard M. Martin No preview available - 2008 |

### Common terms and phrases

addition applied approach approximation atoms bands basis boundary calculations cell charge considered constant construction core correlation crystal defined density depends derived described determined direction effects eigenvalues electronic structure equations exact example exchange excitations Exercise expressions fact Fermi field Figure follows force formulation Fourier function given ground hamiltonian illustrated important independent integral interactions involves kinetic Kohn-Sham lattice leads linear localized materials matrix elements matter metals methods minimization molecules needed nuclei operator orbitals original particle phase Phys Physics plane waves polarization positions possible potential problem properties pseudopotential quantum quantum mechanics region relation response Show shown in Fig simple solids solution space sphere step stress surface symmetry theorem theory tight-binding total energy transformation treated unit variational vectors wavefunction written

### Popular passages

Page 581 - WD Knight, K. Clemenger, WA de Heer, WA Saunders, MY Chou and ML Cohen, Phys. Rev. Lett. 52, 2141 (1984).

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