Inglesfield J. The Embedding Method for Electronic Structure 2015

Textbook in PDF format

This book is about the embedding method, a technique I have been involved with for most of my research life as a theoretical and computational condensed matter physicist. As the name implies, this method enables us to ‘embed’ a calculation of electronic structure for a particular region of space into a neighbouring (or surrounding) region. The need to do this occurs very frequently in electronic structure calculations—for example, at surfaces where we would like to solve the
Schrödinger equation for the atoms at the surface—but we must somehow take account of the fact that the surface atoms are bonded to the rest of the material: a semi-infinite substrate. In this situation the embedding method allows us to work entirely in the region of space we are interested in (the surface, say), the substrate being replaced by the embedding potential, which is localized at the boundary with the substrate. It was, in fact, for surface problems that I developed the embedding method, and it has indeed proved useful for accurate calculations of surface electronic structure. But as I shall show in this book, it has many other applications, and it has some remarkable links with other branches of theoretical physics.
This book is mainly intended for researchers working in the fields of electronic structure and photonics who will, I hope, find something useful or at least interesting here.
Preface
Introduction
The variational embedding method
Embedding at surfaces
Electrons at surfaces
Confined electrons and embedding
Tight-binding and the embedding self-energy
Electron transport
Relativistic embedding
Embedding in electromagnetism
Time-dependent embedding
Connections