Computational Materials Science

 

Part 1                                                                          Class Note

Instructor: Dr. Hung-Chung Hsueh, TKU

Outline

The aim of this lecture is basically designed to introduce the state-of-the-art of modern computational material science based on quantum mechanics. The first part of this CMS lecture covers both theoretical concept and practical implementation on first-principles calculations within the density functional theory scheme. With the aid of calculated charge density, we do hope students could learn the insight of the subtle electronic structure of solids. Furthermore, we will show students the combination of CMS and experimental technique provides a comprehensive methodology to investigate novel materials.

Week 1: Overview of CMS

Week 2: Introduction of DFT

Week 3: Implementation I: pesudopotential

Week 4: Implementation II: K-point sampling

Week 5: Implementation III: Structural optimization

Week 6: Implementation IV: Magnetism calculation

Week 7: Implementation V: Phonon and optical property calculation

Week 8: Beyond Static DFT

  • Evaluation: 2 or 3 hands-on + mid-term presentation (will be hold on May 26) -- 50%

Useful books & articles:

  • ˇ§Density Functional Theory of Atoms and Moleculesˇ¨, R. G. Parr and W. Yang / Oxford Univ. Press (1989)
  • ˇ§Electronic Structure: Basic Theory and Practical Methodsˇ¨, R. M. Martin/ Cambridge Univ. Press (2004)
  • ˇ§Atomic and Electronic Structure of Solidsˇ¨, E. Kaxiras/ Cambridge Univ. Press (2003)
  • M. C. Payne, et. al., Rev. Mod. Phys., 64, p.1045 (1992)
  • S. Baroni, et.al. Rev. Mod. Phys. 73 p.515 (2001)
  • P.E. Blochl, et. al., Phys. Rev. B 50, p.17953 (1994).
  • M.S. Hybersten & S. G. Louie, Phys. Rev. B, 34, p.5390 (1986)

Useful web-site: http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html

 

Part 2

Instructor: Dr. Ito Chao, AS

In the second part, simulation of molecules in different phases will be covered. Qualitative molecular orbital theory will be introduced to assist the understanding of quantum mechanical calculation results. In addition to quantum mechanical calculations, other commonly employed simulation methodologies, such as molecular mechanics, molecular dynamics, Monte Carlo simulations will also be introduced. The aim of this course is to get students familiar with different simulation methods and their range of applicability.

Outline:

Overview of methods in computational chemistry

Potential energy surface and energy minimization

Qualitative molecular orbital theory

Ab initio and density functional theory

Charge distribution and spectroscopic properties

Molecular mechanics

Molecular dynamics and Monte Carlo simulations

  • Evaluation: 2 or 3 hands-on + final exam -- 50%

Useful books:

  • ˇ§Essentials of Computational Chemistry: Theory and Modelsˇ¨, C. J. Cramer / Wiley (2004)
  • ˇ§Encyclopedia of Computational Chemistryˇ¨, P. v. R. Schleyer, Ed. / Wiley (1998)
  • ˇ§Molecular Modelling: Principles and Applicationsˇ¨, 2nd Ed., A. R. Leach / Prentice Hall (2001)

 

 

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