도서 정보
도서 상세설명
Table of Contents
Preface
Acknowledgments
Notation
Pt. I Overview and background topics
1 Introduction 1
2 Overview 11
3 Theoretical background 52
4 Periodic solids and electron bands 73
5 Uniform electron gas and simple metals 100
Pt. II Density functional theory
6 Density functional theory : foundations 119
7 The Kohn-Sham ansatz 135
8 Functionals for exchange and correlation 152
9 Solving Kohn-Sham equations 172
Pt. III Important preliminaries on atoms
10 Electronic structure of atoms 187
11 Pseudopotentials 204
Pt. IV Determination of electronic structure : the three basic methods
12 Plane waves and grids : basics 236
13 Plane waves and grids : full calculations 254
14 Localized orbitals : tight-binding 272
15 Localized orbitals : full calculations 298
16 Augmented functions : APW, KKR, MTO 313
17 Augmented functions : linear methods 345
Pt. V Predicting properties of matter from electronic structure - recent developments
18 Quantum molecular dynamics (QMD) 371
19 Response functions : phonons, magnons, ... 387
20 Excitation spectra and optical properties 406
21 Wannier functions 418
22 Polarization, localization, and Berry\'s phases 434
23 Locality and linear scaling O([nu]) methods 450
24 Where to find more 475
App. A: functional equations 476
App. B LSDA and GGA functionals 479
App. C Adiabatic approximation 482
App. D Response functions and green\'s functions 485
App. E Dielectric functions and optical properties 492
App. F Coulomb interactions in extended systems 499
App. G Stress from electronic structure 512
App. H Energy and stress densities 519
App. I Alternative force expressions
App. J Scattering and phase shifts 536
App. K Useful relations and formulas 539
App. L : numerical methods 543
App. M Iterative methods in electronic structure 553
App. N Code for empirical pseudopotential and tight-binding 570
App. O : units and conversion factors 575
References 576
Index 618
More by This Author loading... Related EssentiaLists
uiAction=GetRelatedListsByEanFromProductPage&page=List&pageType=list&ean=9780521534406&productCode=BK&maxCount=5&threshold=10 loading... Fans of this Book
uiAction=GetProfileBlurbsWithEANinFavorites&page=UserProfile&pageType=profile&eanInput=9780521534406 loading...