Electronic Structure: Basic Theory and Practical MethodsCambridge University Press, 8 apr. 2004 - 624 pagini The 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. |
Cuprins
Emergence of quantitative calculations | 5 |
Overview | 11 |
2 | 17 |
5 | 23 |
7 | 31 |
Theoretical background | 52 |
Periodic solids and electron bands | 73 |
Uniform electron gas and simple metals | 100 |
Predicting properties of matter from electronic | 369 |
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 |
Density functional theory | 119 |
The KohnSham ansatz | 135 |
Functionals for exchange and correlation | 152 |
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 |
Appendix E Dielectric functions and optical properties | 492 |
Smeared nuclei or ions | 505 |
Surface and interface dipoles | 507 |
Stress from twobody pairwise forces | 514 |
Energy density | 520 |
Appendix J Scattering and phase shifts | 536 |
Chebyshev polynomials | 542 |
Iterative methods in electronic structure | 553 |
Appendix N Code for empirical pseudopotential and tightbinding | 570 |
576 | |
618 | |
Alte ediții - Afișează-le pe toate
Electronic Structure: Basic Theory and Practical Methods Richard M. Martin Nu există previzualizare disponibilă - 2008 |
Termeni și expresii frecvente
algorithm applied approach approximation atoms bands basis functions Bloch Brillouin zone calculations cell condensed matter correlation Coulomb crystal defined density functional theory density matrix density n(r derived described dielectric effects eigenstates eigenvalues electronic structure example exchange exchange-correlation excitations Exercise expressions Fermi energy Fermi surface Figure finite formulation Fourier given Green's function grid hamiltonian Hartree Hartree-Fock Hohenberg-Kohn illustrated independent-particle initio integral interactions iterative kinetic energy Kohn-Sham equations lattice leads linear LMTO localized many-body matrix elements metals methods minimization molecules non-interacting non-local nuclei operator orbitals orthonormal particles perturbation phase phonon Phys Physics plane waves polarization potential problem properties pseudopotential quantum radial response function Schrödinger equation self-consistent semiconductors Show shown in Fig simple solids solution space sphere spherical spin stress symmetry tight-binding tight-binding model total energy transformation valence variational vectors Wannier functions wavefunction
Pasaje populare
Pagina 577 - Dynamical Theory of Crystal Lattices (Oxford University Press. Oxford, 1954).
Pagina 577 - C. Kittel, Introduction to Solid State Physics, John Wiley and Sons, New York, Second edition, 1956, Appendix O, p.
Referințe la această carte
Computer Simulations of Dislocations Vasily Bulatov,Wei Cai Nu există previzualizare disponibilă - 2006 |