Format:
1 online resource (265 pages)
ISBN:
9781860946530
Content:
With cutting-edge materials and minute electronic devices being produced by the latest nanoscale fabrication technology, it is essential for scientists and engineers to rely on first-principles (ab initio) calculation methods to fully understand the electronic configurations and transport properties of nanostructures. It is now imperative to introduce practical and tractable calculation methods that accurately describe the physics in nanostructures suspended between electrodes.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.
Content:
Intro -- Preface -- Contents -- PART I Real-Space Finite-Difference Method for First-Principles Calculations -- Chapter 1 Foundations of Methodology -- 1.1 Real-Space Finite-Difference Method -- 1.2 Density-Functional Theory and Kohn-Sham Equation -- 1.3 Finite-Difference Formulas -- 1.4 Real-Space Representation of Kohn-Sham Equation -- 1.5 Norm-Conserving Pseudopotentials -- 1.6 Hellmann-Feynman Forces Acting on Atoms -- Chapter 2 Solvers of the Poisson Equation and Related Techniques -- 2.1 The Real-Space Representation of the Poisson Equation -- 2.2 The Fuzzy Cell Decomposition and Multipole Expansion Technique -- 2.3 Algorithm to Generate the Fuzzy Cell -- 2.4 Illustration for Efficiency of the Fuzzy Cell Decomposition and Multipole Expansion Method -- 2.5 Conjugate-Gradient Method -- 2.6 Conjugate-Gradient Acceleration -- 2.7 Multigrid Method -- Chapter 3 Minimization Procedures of the Energy Functional -- 3.1 Introduction -- 3.2 Approach of Minimizing the Kohn-Sham Energy Functional -- 3.3 Approach of Minimizing the Kohn-Sham Eigenvalues -- 3.4 Multigrid Method for Minimizing the Kohn-Sham Energy Functional -- 3.5 Fermi-Broadening Technique -- 3.6 Approach of Directly Minimizing the Energy Functional -- 3.7 Illustration for Direct Minimization Efficiency -- 3.8 Application of the Direct Minimization: Order-N Calculations for Gold Nanowires -- Chapter 4 Timesaving Double-Grid Technique -- 4.1 Essential Feature of the Timesaving Double-Grid Technique -- 4.2 Illustration of Double-Grid Efficiency -- 4.3 Other Mesh-Refinement Techniques -- Chapter 5 Implementation for Systems under Various Boundary Conditions -- 5.1 Isolated Boundary Condition: Molecules -- 5.2 3D Periodic Boundary Condition: Crystals -- 5.3 (2D Periodic + 1D Isolated) Boundary Condition: Thin Films -- 5.4 (1D Periodic + 2D Isolated) Boundary Condition: Infinite Metallic Wires.
Note:
Description based on publisher supplied metadata and other sources
Additional Edition:
9781860945120
Additional Edition:
Erscheint auch als Druck-Ausgabe First-principles calculations in real-space formalism London : ICP, Imperial College Press, 2005 1860945120
Additional Edition:
9781860945120
Language:
English
Subjects:
Engineering
Keywords:
Nanostruktur
;
Elektronenkonfiguration
;
Transportprozess
;
Ab-initio-Rechnung
URL:
Volltext
(lizenzpflichtig)
Bookmarklink