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The embedding method for electronic structure
Údaje o názvu The embedding method for electronic structure / John E. Inglesfield. [elektronický zdroj] Nakladatel Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2015] Fyz.popis 1 online resource (various pagings) : illustrations (some color). ISBN 9780750310420 (online) 9780750311175 mobi Edice [IOP release 2] IOP expanding physics, ISSN 2053-2563 Poznámka "Version: 20151201"--Title page verso. Poznámky o skryté bibliografii a rejstřících Includes bibliographical references. Úplný obsah Preface -- 1. Introduction -- 1.1. A brief history of embedding -- 1.2. Overview -- 1.3. A note on Green functions -- 1.4. Units Poznámka o obsahu 2. The variational embedding method -- 2.1. The variational principle -- 2.2. The embedded Schrödinger equation -- 2.3. A first application -- 2.4. The embedded Green function -- 2.5. Application to continuum states -- 2.6. Resonances and complex eigenvalues. 3. Embedding at surfaces -- 3.1. Surface embedding and the embedding surface -- 3.2. Embedded surface calculations -- 3.3. First results -- 3.4. Sub-volume embedding -- 3.5. Embedding with buffer regions -- 3.6. The transfer matrix and embedding -- 3.7. Embedding an isolated adsorbate. 4. Electrons at surfaces -- 4.1. Surface states and surface resonances -- 4.2. Image states -- 4.3. Screening of an external field -- 4.4. Adsorbates. 5. Confined electrons and embedding -- 5.1. Variational principle for confined systems -- 5.2. Confined H atom -- 5.3. Surface state confinement by islands on Ag(111) -- 5.4. Electron transport through nanostructures -- 5.5. Mixed boundary conditions -- 5.6. Linear dependence. 6. Tight-binding and the embedding self-energy -- 6.1. LCAO embedding -- 6.2. The Grimley-Newns chemisorption model -- 6.3. Finite differences and tight-binding -- 6.4. LCAO codes for the self-energy. 7. Electron transport -- 7.1. The embedding potential and transport -- 7.2. Transport with localized basis functions -- 7.3. LCAO transport calculations. 8. Relativistic embedding -- 8.1. Embedding the Dirac equation -- 8.2. Embedded surface calculations with the Dirac equation -- 8.3. The scalar-relativistic equation + spin-orbit coupling. 9. Embedding in electromagnetism -- 9.1. Embedding Maxwell's equations -- 9.2. Embedding dielectric spheres -- 9.3. Plasmonics of metal cylinders -- 9.4. Good conductors -- 9.5. Conclusions. 10. Time-dependent embedding -- 10.1. Time-dependent embedding formalism -- 10.2. Model atomic problem -- 10.3. Time evolution of extended states -- 10.4. Excitation of electrons at the Cu(111) surface -- 10.5. Time-dependent embedding in a localized basis -- 10.6. Conclusions. 11. Connections -- 11.1. Embedding and R-matrix theory -- 11.2. Resonant states. Poznámky k dostupnosti Přístup pouze pro oprávněné uživatele Určeno pro Academic researchers in physics, chemistry and chemical physics concerned with electronic structures in condensed materials. Poznámky Způsob přístupu: World Wide Web.. Požadavky na systém: Adobe Acrobat Reader. Dal.odpovědnost Institute of Physics (Great Britain), Předmět.hesla Electronic structure. * Surfaces (Physics) * SCIENCE / Physics / Mathematical & Computational. * Condensed matter physics (liquid state & solid state physics) Forma, žánr elektronické knihy electronic books Země vyd. Anglie Jazyk dok. angličtina Druh dok. Elektronické knihy URL Plný text pro studenty a zaměstnance UPOL 
kniha
The embedding method is a way of solving the Schrödinger equation for electrons in a region of space joined to a substrate. It is a flexible method, as well as surface electronic structure, it can be used to study interfaces, adsorbates, conductance through molecules and confined electrons, and even used to calculate the energy distribution of electrons confined by nanostructures. Embedding can be applied to solving Maxwell's equations, leading to an efficient way of finding the photonic and plasmonic band structure. In this book, John Inglesfield reviews the embedding method for calculating electronic structures and its application within modern condensed matter physics research. Supplemented with demonstration programmes, codes and examples, this book provides a thorough review of the method and would be an accessible starting point for graduate students or researchers in physics and physical chemistry wishing to understand and use the method, or as a single up to date and authoritative reference source for those already using the method.
Preface -- 1. Introduction -- 1.1. A brief history of embedding -- 1.2. Overview -- 1.3. A note on Green functions -- 1.4. Units2. The variational embedding method -- 2.1. The variational principle -- 2.2. The embedded Schrödinger equation -- 2.3. A first application -- 2.4. The embedded Green function -- 2.5. Application to continuum states -- 2.6. Resonances and complex eigenvalues3. Embedding at surfaces -- 3.1. Surface embedding and the embedding surface -- 3.2. Embedded surface calculations -- 3.3. First results -- 3.4. Sub-volume embedding -- 3.5. Embedding with buffer regions -- 3.6. The transfer matrix and embedding -- 3.7. Embedding an isolated adsorbate4. Electrons at surfaces -- 4.1. Surface states and surface resonances -- 4.2. Image states -- 4.3. Screening of an external field -- 4.4. Adsorbates5. Confined electrons and embedding -- 5.1. Variational principle for confined systems -- 5.2. Confined H atom -- 5.3. Surface state confinement by islands on Ag(111) -- 5.4. Electron transport through nanostructures -- 5.5. Mixed boundary conditions -- 5.6. Linear dependence6. Tight-binding and the embedding self-energy -- 6.1. LCAO embedding -- 6.2. The Grimley-Newns chemisorption model -- 6.3. Finite differences and tight-binding -- 6.4. LCAO codes for the self-energy7. Electron transport -- 7.1. The embedding potential and transport -- 7.2. Transport with localized basis functions -- 7.3. LCAO transport calculations8. Relativistic embedding -- 8.1. Embedding the Dirac equation -- 8.2. Embedded surface calculations with the Dirac equation -- 8.3. The scalar-relativistic equation + spin-orbit coupling9. Embedding in electromagnetism -- 9.1. Embedding Maxwell's equations -- 9.2. Embedding dielectric spheres -- 9.3. Plasmonics of metal cylinders -- 9.4. Good conductors -- 9.5. Conclusions10. Time-dependent embedding -- 10.1. Time-dependent embedding formalism -- 10.2. Model atomic problem -- 10.3. Time evolution of extended states -- 10.4. Excitation of electrons at the Cu(111) surface -- 10.5. Time-dependent embedding in a localized basis -- 10.6. Conclusions11. Connections -- 11.1. Embedding and R-matrix theory -- 11.2. Resonant states.
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