Electronic Structure: Basic Theory and Practical MethodsCambridge University Press, 2020年8月27日 - 788页 The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader. |
目录
Overview | 15 |
Theoretical Background | 60 |
Periodic Solids and Electron Bands | 81 |
Uniform Electron Gas and spBonded Metals | 109 |
Density Functional Theory | 129 |
The KohnSham Auxiliary System | 145 |
Functionals for Exchange and Correlation I | 171 |
Functionals for Exchange and Correlation II | 188 |
Polarization Localization and Berry Phases | 499 |
Introduction | 517 |
Berry Phase Winding and Topology | 531 |
Two Dimensions | 547 |
Three Dimensions | 569 |
Appendices | 581 |
Adiabatic Approximation | 587 |
Appendix E Dielectric Functions and Optical Properties | 600 |
Important Preliminaries on Atoms | 215 |
Pseudopotentials | 230 |
The Basic Methods | 259 |
Full Calculations | 283 |
TightBinding | 295 |
Full Calculations | 320 |
APW KKR MTO | 332 |
Linear Methods | 365 |
Locality and LinearScaling ON Methods | 386 |
From Electronic Structure to Properties of Matter | 411 |
Phonons and Magnons | 427 |
Excitation Spectra and Optical Properties | 446 |
Surfaces Interfaces and LowerDimensional Systems | 465 |
Wannier Functions | 481 |
Appendix F Coulomb Interactions in Extended Systems | 607 |
Appendix G Stress from Electronic Structure | 620 |
Appendix H Energy and Stress Densities | 627 |
Alternative Force Expressions | 637 |
Appendix J Scattering and Phase Shifts | 644 |
Numerical Methods | 651 |
Iterative Methods in Electronic Structure | 661 |
Expressions for Arbitrary | 677 |
Appendix P Berry Phase Curvature and Chern Numbers | 686 |
Appendix Q Quantum Hall Effect and Edge Conductivity | 697 |
References | 704 |
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常见术语和短语
algorithm Appendix applied approach approximation atoms band structure basis functions Berry phase Bloch Brillouin zone bulk calculations cell Chapter condensed matter correlation Coulomb crystal defined denotes density functional theory density matrix derived described dielectric effect eigenstates eigenvalues electronic structure example exchange exchange-correlation Exercise expressions Fermi energy Figure finite Fourier given graphene Green's function ground-state hamiltonian Hartree-Fock illustrated independent-particle integral interface kinetic energy Kohn-Sham Kohn-Sham equations lattice leads Lett linear LMTO localized magnetic many-body matrix elements metals methods molecules momentum nonlocal nuclei orbitals parameters particles perturbation phonon Phys physical plane waves polarization potential problem properties pseudopotential quantum response function Schrödinger equation Section self-consistent shown in Fig solids solution space sphere spherical spin spin-orbit interaction surface surface bands symmetry theorem tight-binding topological insulators total energy transition variation vectors Wannier functions wavefunction