Computational Materials Science |
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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
Useful books & articles:
Useful web-site: http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html |
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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
Useful books:
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