課程資訊
課程名稱
計算材料學(國際學程)
Computational Materials Science (tigp) 
開課學期
101-2 
授課對象
理學院  物理學研究所  
授課教師
張嘉升 
課號
Phys8070 
課程識別碼
222ED5100 
班次
 
學分
全/半年
半年 
必/選修
選修 
上課時間
星期四2,3,4(9:10~12:10) 
上課地點
 
備註
本課程以英語授課。上課教室:中研院計中電腦教室
總人數上限:20人 
 
課程簡介影片
 
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課程概述

Computational Materials Science

Credits: 3

Purpose of the course:

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:

1.Introduction to CMS and computational package VASP
2.Electronic structure calculations of bulk systems
3.Electronic structures of transition-metal oxides
4.Strong correlations in localized systems
5.LDA+U method and applications
6.Band decomposed density of states and orbital ordering
7.Surface calculations
8.Molecular calculations
Evaluation: hands-on + final exam -- 50%

Useful books:

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

課程目標
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:

1.Introduction to CMS and computational package VASP
2.Electronic structure calculations of bulk systems
3.Electronic structures of transition-metal oxides
4.Strong correlations in localized systems
5.LDA+U method and applications
6.Band decomposed density of states and orbital ordering
7.Surface calculations
8.Molecular calculations
Evaluation: hands-on + final exam -- 50%

Useful books:

•“Local Density Theory of Polarizability”, G. D. Mahan and K. R. Subbaswamy (1990).
•“Handbook of The Band Structure of Elemental Solids”, D. A. Papaconstantopoulos (1986).
•“Strong Coulomb Correlations in Electronic Structure Calculations”, V. I. Anisimov (2000)
 
課程要求
 
預期每週課後學習時數
 
Office Hours
 
參考書目
 
指定閱讀
 
評量方式
(僅供參考)
   
課程進度
週次
日期
單元主題
無資料