The embedding method for electronic structure / John E. Inglesfield.

Format:

Book

Author/Creator:

Inglesfield, J. E. (John E.), 1945- author.

Contributor:

Institute of Physics (Great Britain), publisher.

Series:

IOP (Series). Release 2.

IOP expanding physics

[IOP release 2]

IOP expanding physics, 2053-2563

Language:

English

Subjects (All):

Electronic structure.

Surfaces (Physics).

Physical Description:

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

Place of Publication:

Bristol [England] : IOP Publishing, [2015]

System Details:

Mode of access: World Wide Web.

System requirements: Adobe Acrobat Reader.

text file

Biography/History:

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.

Summary:

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.

Contents:

Preface

1. Introduction

1.1. A brief history of embedding

1.2. Overview

1.3. A note on Green functions

1.4. Units

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.

Notes:

"Version: 20151201"--Title page verso.

Includes bibliographical references.

Title from PDF title page (viewed on January 10, 2016).

Other Format:

Print version:

ISBN:

9780750310420

9780750311175

OCLC:

935994210

Access Restriction:

Restricted for use by site license.