MARC details
| 000 -LEADER |
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| fixed length control field |
02570nam a22002057a 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20210224121422.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
210224b ||||| |||| 00| 0 eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
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| International Standard Book Number |
9781439836163 |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER |
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| Classification number |
620.110 |
| Item number |
JUN |
| 100 ## - MAIN ENTRY--PERSONAL NAME |
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| Personal name |
June Gunn Lee |
| 245 ## - TITLE STATEMENT |
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| Title |
Computational materials science : |
| Remainder of title |
an introduction |
| Statement of responsibility, etc. |
Lee June Gunn |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. |
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| Place of publication, distribution, etc. |
Boca Raton, FL : |
| Name of publisher, distributor, etc. |
Taylor & Francis, |
| Date of publication, distribution, etc. |
2011. |
| 300 ## - PHYSICAL DESCRIPTION |
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| Page number |
xxi, 280 pages : |
| Other physical details |
illustrations ; |
| Dimensions |
25 cm |
| 505 ## - FORMATTED CONTENTS NOTE |
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| Title |
Chapter 1: Introduction --<br/> |
| -- |
Chapter 2: Molecular dynamics --<br/> |
| -- |
Chapter 3: MD exercises with xmd and lammps --<br/> |
| -- |
Chapter 4: First-principles methods --<br/> |
| -- |
Chapter 5: Density functional theory --<br/> |
| -- |
Chapter 6: Treating solids --<br/> |
| -- |
Chapter 7: DFT exercises with VASP -- |
| 520 ## - SUMMARY, ETC. |
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| Summary, etc. |
"Preface No longer underestimated, computational science has emerged as a powerful partner to experimental and theoretical studies. Accelerated by the ever-growing power of computers and new computational methods, it is one of the fastest growing fields in science these days. Its predictive power in atomic and subatomic scales benefits all disciplines of science, and materials science is definitely one of them. Note that, for example, materials under extreme conditions such as high temperature or pressure, high radiation, on a very small scale, can be rather easily examined via the keyboard in computational materials science. Computational science has been a familiar subject in physics and chemistry, but in the materials field it was considered of secondary importance. It is now in the mainstream, and we have to catch up with the knowledge accumulated in the subject, which strongly involves physics and mathematics. Here, we are forced to deal with an obvious question: how much catch-up will be enough to cover the major topics and to perform computational works as materials researchers? Dealing with the entire field might be most desirable, but many certainly prefer to cover only the essential and necessary parts and would rather be involved in actual computational works. That is what this book is all about. As listed in the Further Readings sections in several chapters, a number of excellent and successful books are already available in this field. However, they are largely physics- or chemistry-oriented, full of theories, algorisms, and equations. It is quite difficult, if not impossible, for materials students to follow all those topics in detail |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
Materials -- Mathematical models. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
Materials -- Data processing. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
MATHEMATICS -- Applied. |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
Dewey Decimal Classification |
| Koha item type |
Books |
| 952 ## - LOCATION AND ITEM INFORMATION (KOHA) |
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| -- |
2803 |
