Une pure merveille !
Un roman d'une grande beauté, drôle, fin, extrêmement lumineux sur des sujets difficiles : la perte de
l'être aimé, la dureté de la vie et la tristesse qu'on barricade parfois... Elise franco-japonaise,
orpheline de sa maman veut poser LA question à son père et elle en trouvera le courage au fil des pages,
grâce au retour de sa grand-mère du japon, de sa rencontre avec son extravagante amie Stella..
Ensemble il ne diront plus Sayonara mais Mata Ne !
Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level.
The first part provides...
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Livré chez vous entre le 1 octobre et le 8 octobre
En librairie
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