Table of Contents

Real-Space Finite-Difference Method for First-Principles Calculations: Foundations of Methodology Solvers of the Poisson Equation and Related Techniques Minimization Procedures of the Energy Functional Timesaving Double-Grid Technique Implementation for Systems under Various Boundary Conditions Electronic Transport Through Nanostructures Between Semi-Infinite Electrodes: Basic Scheme of the Overbridging Boundary-Matching Method Inclusion of Norm-Conserving Pseudopotentials Jellium Electrode Approximation Green's Function Formalism and the Overbridging Boundary-Matching Scheme Calculation Method Based on the Lippmann-Schwinger Equation Appendices: Formulas for Long-Range Potentials under Various Boundary Conditions Tight-Binding Approach Based on the Overbridging Boundary-Matching Scheme

Reviews

"... mathematical equations are described rigorously and the practical aspects are well described with many lucid figures, which will help the readers understand the subjects discussed. In addition, applications are properly selected and presented. I would strongly recommend that anyone studying the subject uses this book as a monograph or textbooks." Professor Kiyoyuki Terakura Hokkaido University "This timely volume is extremely well organized, with mathematical equations rigorously derived in the text and with many numerical examples, which help in following the discussed subject. In addition, the coverage of the material is reasonably complete and on the whole clearly explained. This book can be enthusiastically recommended to both experts and novices." Takahisa Ohno Director General National Institute for Materials Science, Japan