國立虎尾科技大學 |

Computational materials science = from Ab Initio to Monte Carlo methods /

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Computational materials science/ by Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe.
Reminder of title:	from Ab Initio to Monte Carlo methods /
Author:	Ohno, Kaoru.
other author:	Esfarjani, Keivan.
Published:	Berlin, Heidelberg :Springer Berlin Heidelberg : : 2018.,
Description:	xii, 427 p. :ill., digital ; : 24 cm.;
Contained By:	Springer eBooks
Subject:	Materials - Computer simulation. -
Online resource:	http://dx.doi.org/10.1007/978-3-662-56542-1
ISBN:	9783662565421

Computational materials science = from Ab Initio to Monte Carlo methods /
Ohno, Kaoru.

Computational materials sciencefrom Ab Initio to Monte Carlo methods /[electronic resource] :by Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe. - 2nd ed. - Berlin, Heidelberg :Springer Berlin Heidelberg :2018. - xii, 427 p. :ill., digital ;24 cm.

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

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.

ISBN: 9783662565421

Standard No.: 10.1007/978-3-662-56542-1doiSubjects--Topical Terms:

895683
Materials
--Computer simulation.

LC Class. No.: TA404.23 / .O366 2018

Dewey Class. No.: 620.11011

Computational materials science = from Ab Initio to Monte Carlo methods /
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