Computational Materials Science: From AB Initio to Monte Carlo Methods by Ohno

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Book Title
Computational Materials Science: From AB Initio to Monte Carlo Me
Publication Date
1999-08-18
Pages
325
ISBN
9783540639619
Kategorie

Über dieses Produkt

Product Identifiers

Publisher
Springer
ISBN-10
3540639616
ISBN-13
9783540639619
eBay Product ID (ePID)
357703

Product Key Features

Number of Pages
X, 329 Pages
Language
English
Publication Name
Computational Materials Science : from Ab Initio to Monte Carlo Methods
Publication Year
1999
Subject
Materials Science / General, Computer Simulation, Physics / Mathematical & Computational
Type
Textbook
Author
Keivan Esfarjani, Kaoru Ohno, Yoshiyuki Kawazoe
Subject Area
Computers, Technology & Engineering, Science
Series
Springer Series in Solid-State Sciences Ser.
Format
Hardcover

Dimensions

Item Height
0.3 in
Item Weight
23.9 Oz
Item Length
9.3 in
Item Width
6.1 in

Additional Product Features

Intended Audience
Scholarly & Professional
LCCN
99-034627
Dewey Edition
21
Series Volume Number
129
Number of Volumes
1 vol.
Illustrated
Yes
Dewey Decimal
620.1/1/0113
Table Of Content
Introduction, Computer Simulation as a Tool of Materials Science, Modelling of Natural Phenomena.- Ab initio Methods.- Tight-Binding Methods.- Empirical Methods and Coarse-Graining.- Monte Carlo Methods.- Quantum Monte Carlo Methods.
Synopsis
Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics., 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., 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.
LC Classification Number
QC19.2-20.85TA401-49

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