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Résumé
Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level.
The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose.
The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed.
A CD-ROM supplies various demo programmes of applications.
Sommaire
- METHODS
- Choosing Models for Solids
- The Art and Science of an Analytic Potential
- A Self-Consistent Charge Density-Functional Based Tigh-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology
- The Periodic Hartree-Fock Method and Its Implementation in the CRYSTAL Code
- An Introduction to the Third-Generation LMTO Method
- LDA Calculations Using a Basis of Gaussian Orbitals
- Electronic Structure Methods for Predicting the Properties of Materials: Grids in Space
- Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods
- The Accuracy of the Pseudopotential Approximation within Density-Functional Theory
- Large-Scale Electronic Structure Calculations Using Linear Scaling Methods
- Concurrent Coupling of Length Scales in Solid State Systems
- APPLICATIONS
- Electric Fields in Electronic Structure Calculations: Electric Polarizabilities and IR and Raman Spectra from First Principles
- Ab initio Monte Carlo Investigations of Small Lithium Clusters
- Structure and Isomerization in Alkali Halide Clusters
- Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA
- A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules
- First-Principles Calculations of (-Alumina (0001) Surfaces Energies with and without Hydrogen
- Ab initio Molecular Dynamics Simulations of Reactions at Surfaces
- Metal Surfaces: Surface, Step and Kink Formation Energies
- Linear-Response Studies of the Electron-Phonon Interaction in Metals
- Modelling Carbon for Industry: Radiolytic Oxidation
- Calculation of Electronic States in Semiconductor Heterostructures with an Empirical spds* Tight-Binding Model
- Constant-Pressure Molecular Dynamics of Amorphous Si
- Structures, Energetics and Electronic Properties of Complex III-V Semiconductor Systems
- Structure and Dynamics of Point Defects in Crystalline Silicon
- Superhard Materials
- Modeling Brittle and Ductile Behavior of Solids from First-Principles Calculations
- Comparison of Simulation Methods for Organic Molecular System: Porphyrin Stacks
- Quantum Mechanical Investigations on the Insertion Compounds of Early Transition Metal Oxides
- From Band Structures to Linear and Nonlinear Optical Spectra in Semiconductors
- Si Nanoparticles as a Model for Porous Si
- Paramagnetic Defects
- Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes and Quantum Transport
- Semiconductor Nanostructures.
Fiche technique
- Date de parution : 28/03/2000
- Editeur : Wiley-VCH
- ISBN : 3-527-40290-X
- EAN : 9783527402908
- Présentation : Relié
- Nb. de pages : 727 pages
- Poids : 1.14 Kg
- Dimensions : 17,8 cm × 24,6 cm × 3,1 cm
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