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Interatomic forces in condensed matter /
There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. Such programs work with very diverse models of the inter-atomic forces. This book explains how such models are constructed and their sci...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Autor Corporativo: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Oxford ; New York :
Oxford University Press,
2003.
|
| Colección: | Oxford series on materials modelling ;
1. |
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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|---|---|---|---|
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| 003 | OCoLC | ||
| 005 | 20231017213018.0 | ||
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| 008 | 040408s2003 enka ob 001 0 eng | ||
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| 020 | |a 9780191545290 |q (electronic bk.) | ||
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| 020 | |a 0198509774 |q (electronic bk.) | ||
| 020 | |a 9780198509776 |q (electronic bk.) | ||
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| 100 | 1 | |a Finnis, Mike, |e author. | |
| 245 | 1 | 0 | |a Interatomic forces in condensed matter / |c Mike Finnis. |
| 260 | |a Oxford ; |a New York : |b Oxford University Press, |c 2003. | ||
| 300 | |a 1 online resource (xv, 286 pages) : |b illustrations | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a Oxford series on materials modelling ; |v 1 | |
| 588 | 0 | |a Print version record. | |
| 504 | |a Includes bibliographical references (pages 275-281) and index. | ||
| 520 | 8 | |a There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. Such programs work with very diverse models of the inter-atomic forces. This book explains how such models are constructed and their scientific basis. | |
| 505 | 0 | |a Cover -- CONTENTS -- I: THE FRAMEWORK -- 1 Essential Quantum Mechanics -- 1.1 The Time-independent Schrödinger Equation -- 1.2 Wave-mechanics of Non-interacting Fermions -- 1.3 Basis Vectors and Representations -- 1.4 Periodic Boundary Conditions -- 1.5 Local Orbitals and Spherical Harmonics -- 1.6 The Variational Principle and the Schrödinger Equation -- 1.7 The Density Matrix and the Charge Density -- 1.8 The Density of States -- 1.9 Jellium -- 1.10 The Matrix Eigenvalue Problem -- 1.11 Pseudopotentials -- 2 Essential Density Functional Theory -- 2.1 What is a Functional? | |
| 505 | 8 | |a 2.2 Functional Derivatives -- 2.3 The Thomas-Fermi Model -- 2.4 The Kohn-Sham Equations -- 3 Exploiting the Variational Principle -- 3.1 The Hellmann-Feynman Theorem -- 3.2 Perturbation Theory with the Density -- 3.3 The Second-order HKS Functional -- 3.4 The Harris-Foulkes Functional and its Generalizations -- 4 Linear response theory -- 4.1 Definition of the Response Function Xe(r, r') -- 4.2 Relationship to HKS Density Functional -- 4.3 The Non-interacting Response Function -- 4.4 The Dielectric Function -- 4.5 The Error in the Harris-Foulkes Functional. | |
| 505 | 8 | |a 4.6 Linear Response and the Green Function -- 4.7 Linear Response in Jellium -- 4.8 Electron-Electron Interactions in the Jellium Response -- 4.9 The Long Wavelength Limit of Response Functions in Jellium -- 4.10 Linear Response in a Perfect Crystal -- 4.11 Non-local Potentials -- II: MODELLING ATOMS WITHIN SOLIDS -- 5 Testing an interatomic force model -- 5.1 The Cohesive Energy and Crystal Structures -- 5.2 The Structural Energy Difference Theorem -- 5.3 Elastic Constants -- 5.4 Phonons -- 5.5 Point Defects -- 6 Pairwise Potentials in Simple Metals -- 6.1 Introduction. | |
| 505 | 8 | |a 6.2 The Energy in Terms of Pseudopotentials -- 6.3 Periodic Boundary Conditions -- 6.4 The Effective Pairwise Interaction -- 6.5 Example: The Ashcroft Empty-core Potential -- 6.6 Asymptotic Forms of the Pair Potential -- 6.7 The Pseudoatom Picture -- 7 Tight Binding -- 7.1 Introduction -- 7.2 Non-self-consistent Tight Binding -- 7.3 Slater-Koster Parameters -- 7.4 The Repulsive Energy -- 7.5 The Tight-Binding Bond Model -- 7.6 Hellmann-Feynman Forces -- 7.7 Self-consistent Tight-Binding -- 7.8 Moments of the Density of States -- 7.9 The Recursion Method -- 7.10 Second-moment Models. | |
| 505 | 8 | |a 7.11 Fourth-moment Models -- 7.12 Bond-order Potentials -- 8 Hybrid Schemes -- 8.1 Generalized Pseudopotential Theory -- 8.2 Effective Medium Theory -- 9 Ionic models -- 9.1 Introduction -- 9.2 The Rigid Ion Model Derived -- 9.3 Beyond the Rigid Ion Model -- Bibliography -- Index -- A -- B -- C -- D -- E -- F -- G -- H -- I -- J -- K -- L -- M -- N -- O -- P -- Q -- R -- S -- T -- V -- W -- Y. | |
| 590 | |a eBooks on EBSCOhost |b EBSCO eBook Subscription Academic Collection - Worldwide | ||
| 650 | 0 | |a Condensed matter |x Computer simulation. | |
| 650 | 0 | |a Atomic structure |x Computer simulation. | |
| 650 | 0 | |a Density functionals. | |
| 650 | 6 | |a Matière condensée |x Simulation par ordinateur. | |
| 650 | 6 | |a Structure atomique |x Simulation par ordinateur. | |
| 650 | 6 | |a Fonctionnelles densité. | |
| 650 | 7 | |a TECHNOLOGY & ENGINEERING |x Engineering (General) |2 bisacsh | |
| 650 | 7 | |a TECHNOLOGY & ENGINEERING |x Reference. |2 bisacsh | |
| 650 | 7 | |a Condensed matter |x Computer simulation. |2 fast |0 (OCoLC)fst00874444 | |
| 650 | 7 | |a Density functionals. |2 fast |0 (OCoLC)fst00890362 | |
| 650 | 7 | |a Human Anatomy & Physiology. |2 hilcc | |
| 650 | 7 | |a Health & Biological Sciences. |2 hilcc | |
| 650 | 7 | |a Animal Biochemistry. |2 hilcc | |
| 710 | 2 | |a Oxford University Press. | |
| 776 | 0 | 8 | |i Print version: |a Finnis, Mike. |t Interatomic forces in condensed matter. |d Oxford ; New York : Oxford University Press, 2003 |z 0198509774 |w (DLC) 2004298572 |w (OCoLC)52696520 |
| 830 | 0 | |a Oxford series on materials modelling ; |v 1. | |
| 856 | 4 | 0 | |u https://ebsco.uam.elogim.com/login.aspx?direct=true&scope=site&db=nlebk&AN=748994 |z Texto completo |
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| 938 | |a EBSCOhost |b EBSC |n 748994 | ||
| 938 | |a Oxford University Press USA |b OUPR |n EDZ0000072314 | ||
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