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First-Principles Calculations in Real-Sp
 
 
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First-Principles Calculations in Real-Sp [Hardcover]

Kikuji Hirose (Author), Tomoya Ono (Author), Yoshitaka Fujimoto (Author)

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Book Description

1860945120 978-1860945120 January 2005
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.

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Editorial Reviews

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... extremely well organized, with mathematical equations rigorously derived in the text and with many numerical examples. -- Takahisa Ohno, Director General, National Institute for Materials Science, Japan

I would strongly recommend that anyone studying the subject uses this book as a monograph or textbooks. -- Professor Kiyoyuki Terakura, Hokkaido University

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Inside This Book (learn more)
First Sentence:
Today, the performance of computers is highly advanced, and we have reached the conclusion that the use of first-principles calculation is the most appropriate for highly accurate analysis of problems at the atomic or electronic scale. Read the first page
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American Physical Society, Kohn-Sham Hamiltonian, American Institute of Physics
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