Computational materials science : from ab initio to Monte Carlo methods

書誌事項

Computational materials science : from ab initio to Monte Carlo methods

Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe

Springer, c2018

2nd ed

  • : [hardback]

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注記

Includes bibliographical references and index

内容説明・目次

内容説明

This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

目次

Ab-Initio Methods.- Tight-Binding Methods.- Empirical Methods and Coarse-Graining.- Monte Carlo Methods.- Quantum Monte Carlo (QMC) Methods.

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詳細情報

  • NII書誌ID(NCID)
    BB26164401
  • ISBN
    • 9783662565407
  • LCCN
    2018935216
  • 出版国コード
    gw
  • タイトル言語コード
    eng
  • 本文言語コード
    eng
  • 出版地
    Berlin
  • ページ数/冊数
    xii, 427 p.
  • 大きさ
    25 cm
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