The embedding method for electronic structure /

---

"Version: 20151201"--Title page verso.Includes bibliographical references.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 Schr?odinger 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.The embedding method is a way of solving the Schr?odinger 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.Academic researchers in physics, chemistry and chemical physics concerned with electronic structures in condensed materials.Also available in print.Mode of access: World Wide Web.System requirements: Adobe Acrobat Reader.John Inglesfield, Emeritus Professor of Physics at Cardiff University, UK. After a research fellowship at St John's College he moved to the Daresbury Laboratory joining the Theory and Computational Science Division, of which he became head in 1982. He subsequently moved to the University of Nijmegen (Netherlands) in 1989 as Professor of Electronic Structure of Materials, and finally moved to Cardiff University in 1995.Title from PDF title page (viewed on January 10, 2016).

---

Availability

No copy data

Detail Information

Series Title

-

Call Number

-

Publisher

: .,

Collation

1 online resource (various pagings) :illustrations (some color).

Language

English

ISBN/ISSN

9780750310420

Classification

530.41

Content Type

-

Media Type

-

Carrier Type

-

Edition

-

Subject(s)

Electronic structure.
Surfaces (Physics)
SCIENCE / Physics / Mathematical & Computational.
Condensed matter physics (liquid state & solid sta

Specific Detail Info

-

Statement of Responsibility

John E. Inglesfield.

Other version/related

File Attachment

Comments

---

You must be logged in to post a comment