First-Principles Calculations in Real-Space Formalism: Electronic Configurations and Transport Properties of Nanostructures

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More About This Textbook

Overview

This timely volume addresses novel methods for calculating electronic transport properties using real-space formalisms free from geometrical restrictions. The book comprises two parts: The first details the basic formalism of the real-space finite-difference method and its applications. This provides the theoretical foundation for the second part of the book, which presents the methods for calculating the properties of electronic transport through nanostructures sandwiched by semi-infinite electrodes.
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Product Details

  • ISBN-13: 9781860945120
  • Publisher: Imperial College Press
  • Publication date: 6/15/2005
  • Pages: 264
  • Product dimensions: 6.12 (w) x 9.44 (h) x 0.72 (d)

Table of Contents

1 Foundations of methodology 3
2 Solvers of the Poisson equation and related techniques 15
3 Minimization procedures of the energy functional 29
4 Timesaving double-grid techniques 47
5 Implementation for systems under various boundary conditions 57
6 Basic scheme of the overbridging boundary-matching method 81
7 Inclusion of norm-conserving pseudopotentials 123
8 Jellium electrode approximation 133
9 Green's function formalism and the overbridging boundary-matching scheme 145
10 Calculation method based on the Lippmann-Schwinger equation 183
App. A Formulas for long-range potentials under various boundary conditions 203
App. B Tight-binding approach based on the over-bridging boundary-matching scheme 219
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