Computational Materials Science

 

Part 1

Lecturer: Prof. Ito Chao  (»¯«³Îj±Ð±Â)

Introduction: Class note

In the first 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 familiarize students with different simulation methods and their range of applicability.

Outline:

  • Overview of methods in computational chemistry
  • Potential energy surface and energy minimization
  • Molecular mechanics
  • Qualitative molecular orbital theory
  • Ab initio and density functional theory
  • Charge distribution and spectroscopic properties
  • Molecular dynamics and Monte Carlo simulations

Evaluation: 1 hands-on + oral presentation + final exam -- 50%

Useful Books:

  1. ¡§Molecular Modelling: Principles and Applications¡¨, 2nd Ed., A. R. Leach / Prentice Hall (2001)
  2. ¡§Essentials of Computational Chemistry: Theory and Models¡¨, C. J. Cramer / Wiley (2004)
  3. ¡§Encyclopedia of Computational Chemistry¡¨, P. v. R. Schleyer, Ed. / Wiley (1998)
  4. ¡§Molecular Modeling Techniques in Material Sciences¡¨, J.-R. Hill, L. Subramanian, and A. Maiti / Taylor & Francis (2005)

Class Notes:

Mar 1, 2007 CMS_20070301
Mar 8, 2007

CMS_20070308
Mar 15, 2007

CMS_20070315
How to use G03
Mar 22, 2007 CMS_20070322
Mar 29, 2007 CMS_20070329
Apr 12, 2007

CMS_20070412
How to use G03_complete
Apr 19, 2007 CMS_20070419
Apr 26, 2007 CMS_20070426

 

Part 2

Lecturer: Prof. Horng-Tay Jeng (¾G¥°®õ±Ð±Â)

Introduction: Class Note

This lecture is designed to introduce the modern computational material science based on density functional theory (DFT). This lecture covers theoretical concept and practical applications using first-principles calculations within the local density approximation (LDA). The newly developed LDA+U method which takes the strong correlations U into consideration is also demonstrated to have insight into the localized systems. Also the surface and molecular systems are introduced.

Outline:

  • Introduction to CMS and computational package VASP
  • Electronic structure calculations of bulk systems
  • Electronic structures of transition-metal oxides
  • Strong correlations in localized systems
  • LDA+U method and applications
  • Band decomposed density of states and orbital ordering
  • Surface calculations
  • Molecular calculations

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

Useful Books:

  1. ¡§Local Density Theory of Polarizability¡¨, G. D. Mahan and K. R. Subbaswamy (1990).
  2. ¡§Handbook of The Band Structure of Elemental Solids¡¨, D. A. Papaconstantopoulos (1986).
  3. ¡§Strong Coulomb Correlations in Electronic Structure Calculations¡¨, V. I. Anisimov (2000)

Class Notes:

May 03, 2007 CMS_20070503
May 10, 2007

CMS_20070510
May 17, 2007

CMS_20070517

May 24, 2007 CMS_20070524
May 31, 2007 CMS_20070531
June 07, 2007 CMS_20070607

 
 

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