Computational materials science : an introduction /: an introduction. (2011)

• Record Type: Book
• Further Information: Note: By June Gunn Lee.
• Other Names: Lee, June Gunn
• Contents: Introduction; Computational materials science; Methods in computational materials science; Computers Molecular Dynamics; Introduction; Potentials; Solutions for Newton’s equations of motion; Initialization; Integration/equilibration; Data production MD Exercises with XMD and LAMMPS; Potential curve of Al; Melting of Ni cluster; Sintering of Ni nanoparticles; Speed distribution of Ar gas: A computer experiment; SiC deposition on Si(001); Yield mechanism of Au nanowire; Nanodroplet of water wrapped by graphene nanoribbon First-Principles Methods; Quantum mechanics: The beginning; Schrödinger’s wave equation; Early first-principles calculations Density Functional Theory; Introduction; Kohn–Sham approach; Kohn–Sham equations; Exchange-correlation functional; Solving Kohn–Sham equations; DFT extensions and limitations Treating Solids; Pseudopotential approach; Reducing the calculation size; Bloch theorem; Plane-wave expansions; Some practical topics; Practical algorithms for DFT runs DFT Exercises with VASP; VASP; Pt-atom; Pt-FCC; Convergence tests; Pt-bulk; Pt(111)-surface; Nudged elastic band method; Pt(111)-catalyst; Band structure of silicon; Phonon calculation for silicon Appendix 1: List of symbols and abbreviations; Appendix 2: Linux basic commands; Appendix 3: Convenient scripts; Appendix 4: The Greek alphabet; Appendix 5: SI prefixes; Appendix 6: Atomic units Index References appear at the end of each chapter.
• Publisher Details: Place of publication not identified : CRC Press
• Publication Date: 2011
• Extent: 1 online resource, illustrations
• Subjects: 620.110113; Materials -- Mathematical models; Materials -- Data processing; MATHEMATICS / Applied; SCIENCE / Chemistry / Physical & Theoretical; TECHNOLOGY & ENGINEERING / Material Science
• Languages: English
• ISBNs: 9781439897362; 1439897360
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.