Skip to main content
SpringerLink
Log in
Book cover
  • Book
  • © 1999

Computational Materials Science

From Ab Initio to Monte Carlo Methods

Authors:

  1. Kaoru Ohno

    1. Institute for Materials Research, Tohoku University, Sendai, Japan

    View author publications

    You can also search for this author in PubMed   Google Scholar

  2. Keivan Esfarjani

    1. Institute for Materials Research, Tohoku University, Sendai, Japan

    View author publications

    You can also search for this author in PubMed   Google Scholar

  3. Yoshiyuki Kawazoe

    1. Institute for Materials Research, Tohoku University, Sendai, Japan

    View author publications

    You can also search for this author in PubMed   Google Scholar

  • Explains typical examples of applications with all the necessary equations and graphics
  • Starts with the first principles molecular dynamics and proceeds to tight-binding and classical MD, then the Monte Carlo and quantum Monte Carlo methods
  • Includes supplementary material: sn.pub/extras

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

Sections

Buy it now

eBook USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

This is a preview of subscription content, log in via an institution to check for access.

Table of contents (6 chapters)

  1. Front Matter

    Pages I-X
    PDF

  2. Introduction

    • Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 1-5

  3. Ab Initio Methods

    • Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 7-138

  4. Tight-Binding Methods

    • Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 139-170

  5. Empirical Methods and Coarse-Graining

    • Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 171-194

  6. Monte Carlo Methods

    • Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 195-270

  7. Quantum Monte Carlo (QMC) Methods

    • Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
    Pages 271-283

  8. Back Matter

    Pages 285-325
    PDF
Back to top

About this book

There has been much progress in the computational approaches in the field of materials science during the past two decades. In particular, computer simula­ tion has become a very important tool in this field since it is a bridge between theory, which is often limited by its oversimplified models, and experiment, which is limited by the physical parameters. Computer simulation, on the other hand, can partially fulfill both of these paradigms, since it is based on theories and is in fact performing experiment but under any arbitrary, even unphysical, conditions. This progress is indebted to advances in computational physics and chem­ istry. Ab initio methods are being used widely and frequently in order to determine the electronic and/or atomic structures of different materials. The ultimate goal is to be able to predict various properties of a material just from its atomic coordinates, and also, in some cases, to even predict the sta­ ble atomic positions of a given material. However, at present, the applications of ab initio methods are severely limited with respect to the number of par­ ticles and the time scale of dynamical simulation. This is one extreme of the methodology based on very accurate electronic-level calculations.
Back to top

Keywords

Back to top

Authors and Affiliations

  • Institute for Materials Research, Tohoku University, Sendai, Japan

    Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe

Back to top

Bibliographic Information

Back to top

Publish with us

Policies and ethics

Back to top
Access via your institution

Buy it now

eBook USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

Search

Navigation