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Computational Materials Science = From Ab Initio to Monte Carlo Methods /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Computational Materials Science/ by Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe.
其他題名:	From Ab Initio to Monte Carlo Methods /
作者:	Ohno, Kaoru.
其他作者:	Esfarjani, Keivan.
面頁冊數:	XII, 427 p.online resource. :
Contained By:	Springer Nature eBook
標題:	Optical materials. -
電子資源:	https://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. 2018. - XII, 427 p.online resource.

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:

672695
Optical materials.

LC Class. No.: TA1750-1750.22

Dewey Class. No.: 620.11295

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