Computational Materials Science

From Ab Initio to Monte Carlo Methods

  • Kaoru Ohno
  • Keivan Esfarjani
  • Yoshiyuki Kawazoe

Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 129)

Table of contents

  1. Front Matter
    Pages I-X
  2. Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 1-5
  3. Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 7-138
  4. Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 139-170
  5. Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 171-194
  6. Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 195-270
  7. Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 271-283
  8. Back Matter
    Pages 285-325

About this book

Introduction

This book introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations that enable the physical and chemical properties to be revealed 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. Readers can gain sufficient knowledge to begin theoretical studies in modern materials research.

Keywords

Monte Carlo Monte Carlo Simulation Potential Simulation algorithms computer simulation model modeling optimization

Authors and affiliations

  • Kaoru Ohno
    • 1
  • Keivan Esfarjani
    • 1
  • Yoshiyuki Kawazoe
    • 1
  1. 1.Institute for Materials ResearchTohoku UniversitySendaiJapan

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-59859-3
  • Copyright Information Springer-Verlag Berlin Heidelberg 1999
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-642-64155-8
  • Online ISBN 978-3-642-59859-3
  • Series Print ISSN 0171-1873
  • About this book
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