Computational materials science : from ab initio to Monte Carlo methods

Bibliographic Information

Computational materials science : from ab initio to Monte Carlo methods

Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe

Springer, c2018

2nd ed

  • : [hardback]

Available at  / 9 libraries

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Note

Includes bibliographical references and index

Description and Table of Contents

Description

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.

Table of Contents

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

by "Nielsen BookData"

Details

  • NCID
    BB26164401
  • ISBN
    • 9783662565407
  • LCCN
    2018935216
  • Country Code
    gw
  • Title Language Code
    eng
  • Text Language Code
    eng
  • Place of Publication
    Berlin
  • Pages/Volumes
    xii, 427 p.
  • Size
    25 cm
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