Methods of Electronic-Structure Calculations
John Wiley & Sons Inc (Verlag)
978-0-471-97976-0 (ISBN)
Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.
Dr. Michael Springborg heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research.
PRELIMINARIES.
Operators.
Eigenvalues and Eigenfunctions.
Factorization;
Time and Spin Dependence.
Variational Principle;
Lagrange Multipliers.
Perturbation Theory.
Symmetry and Group Theory.
BASIC METHODS.
The Schrödinger Equation and the Born-Oppenheimer Approximation.
The Hartree, Hartree-Fock, and Hartree-Fock-Roothaan Methods.
Basis Sets.
Semiempirical Methods.
Creation and Annihilation Operators.
Correlation Effects.
Where are the Electrons and Atoms?
Density Functional Theory.
Some Simplifications and Technical Details.
Green's Function.
SPECIAL PROPERTIES.
Acidity and Basicity;
Hardness and Softness.
Periodicity and Band Structures.
Structure and Forces.
Vibrations.
Electronic Excitations.
Relativistic Effects.
Molecules and Solids in Electromagnetic Fields.
SPECIAL SYSTEMS.
Impurities.
Surfaces and Interfaces.
Non-Periodic, Extended Systems.
Phase Diagrams.
Clusters.
Macromolecules.
Interactions.
Solvation.
References.
Index.
| Erscheint lt. Verlag | 30.5.2000 |
|---|---|
| Reihe/Serie | Wiley Series in Theoretical Chemistry |
| Verlagsort | New York |
| Sprache | englisch |
| Maße | 155 x 232 mm |
| Gewicht | 794 g |
| Themenwelt | Mathematik / Informatik ► Mathematik ► Angewandte Mathematik |
| Naturwissenschaften ► Chemie ► Physikalische Chemie | |
| Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik | |
| ISBN-10 | 0-471-97976-7 / 0471979767 |
| ISBN-13 | 978-0-471-97976-0 / 9780471979760 |
| Zustand | Neuware |
| Informationen gemäß Produktsicherheitsverordnung (GPSR) | |
| Haben Sie eine Frage zum Produkt? |
aus dem Bereich
