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速递书局
| 封面: |
 |
| 题名: |
Computational Materials Science : An Introduction |
| 作者: |
Lee, June Gunn |
| 出版社: |
CRC Press |
| 出版日期: |
2011 |
| ISBN: |
9781439897362 |
| 附属页: |
齐全 |
| 书签: |
有 |
| 格式: |
清晰PDF |
| 内容简介: |
IntroductionComputational materials scienceMethods in computational materials scienceComputers
Molecular DynamicsIntroductionPotentialsSolutions for Newton’s equations of motionInitializationIntegration/equilibrationData production
MD Exercises with XMD and LAMMPSPotential curve of AlMelting of Ni clusterSintering of Ni nanoparticlesSpeed distribution of Ar gas: A computer experimentSiC deposition on Si(001)Yield mechanism of Au nanowireNanodroplet of water wrapped by graphene nanoribbon
First-Principles MethodsQuantum mechanics: The beginningSchrödinger’s wave equationEarly first-principles calculations
Density Functional TheoryIntroductionKohn–Sham approachKohn–Sham equationsExchange-correlation functionalSolving Kohn–Sham equationsDFT extensions and limitations
Treating SolidsPseudopotential approachReducing the calculation sizeBloch theoremPlane-wave expansionsSome practical topicsPractical algorithms for DFT runs
DFT Exercises with VASPVASPPt-atomPt-FCCConvergence testsPt-bulkPt(111)-surfaceNudged elastic band methodPt(111)-catalystBand structure of siliconPhonon calculation for silicon
Appendix 1: List of symbols and abbreviationsAppendix 2: Linux basic commandsAppendix 3: Convenient scriptsAppendix 4: The Greek alphabetAppendix 5: SI prefixesAppendix 6: Atomic units
Index
References appear at the end of each chapter. |
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发表于 2015-6-26 22:05:37
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