課程名稱 
計算材料學(國際學程) COMPUTATIONAL MATERIALS SCIENCE(TIGP) 
開課學期 
962 
授課對象 
理學院 物理學研究所 
授課教師 
李定國 
課號 
Phys8063 
課程識別碼 
222 D5020 
班次 

學分 
3 
全/半年 
半年 
必/選修 
選修 
上課時間 
星期三2,3,4(9:10~12:10) 
上課地點 

備註 
上課地點在中研院行政大樓4011電腦教室 總人數上限：10人 


課程簡介影片 

核心能力關聯 
核心能力與課程規劃關聯圖 
課程大綱

為確保您我的權利,請尊重智慧財產權及不得非法影印

課程概述 
Computational Materials Science
Instructor: Prof. Hsu, ChaoPing (許昭萍教授)
Office hours: Wednesdays 11am1pm, by appointment only. Please call or Email.
Weekly Plan:
http://idv.sinica.edu.tw/berrylab/courses/computation_material2008/compmat96.html
Week Date Topics Link and files
1 2/20 Class setup
Background information Course Information
Class meeting time:
Mondays and Wednesdays 1011:15 am okay?
2 2/25 Linear AlgebraMatrices and determinants
2/27 Eigenvalue problems
Determinantsmany electron wave function
3 3/3 Spin, operators and matrix elements
3/5 BornOppenheimer approximations
One and twoelectron operators
HartreeFock Approximations
4 3/10 HartreeFock Theory
3/12 Semiempirical methodologies
5 3/17 Basis sets, handon with QChem
3/19 Examples of running jobs and obtaining scientific answers
6 3/24 Electron correlation
3/26 Electron correlation
7 3/31 Structures and reactions
4/2 Introduction to simulations based on classical mechanics (1)
8 4/7 Introduction to simulations based on classical mechanics (2)
4/9 Review for mid term exam.
9 4/14 No class
4/16 Midterm exam
Goal:
Understand the fundamental theories behind modern quantum chemistry computation.
Can use most quantum chemistry packages to obtained desired information. Know problems that computational quantum chemistry can offer.
Evaluation: 70% Midterm + 30% Homeworks and Quizes
Useful Books:
“Modern Quantum Chemistry” by A. Szabo and N. S. Ostlund.
Important policies:
Homeworks are due one week after they are assigned, before the class starts. Late homeworks and term papers are not accepted.
Discussion when working on homeworks is allowed. However, students are expected to write up their own solutions independently. Identical problem sets will not be graded, and will not receive any credit.

Part 2
Lecturer: Prof. HorngTay Jeng (鄭弘泰教授)
Introduction:
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 firstprinciples 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 transitionmetal 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 handson + 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)
Class Notes:

課程目標 
Computational Materials Science
Instructor: Prof. Hsu, ChaoPing (許昭萍教授)
Office hours: Wednesdays 11am1pm, by appointment only. Please call or Email.
Weekly Plan:
http://idv.sinica.edu.tw/berrylab/courses/computation_material2008/compmat96.html
Week Date Topics Link and files
1 2/20 Class setup
Background information Course Information
Class meeting time:
Mondays and Wednesdays 1011:15 am okay?
2 2/25 Linear AlgebraMatrices and determinants
2/27 Eigenvalue problems
Determinantsmany electron wave function
3 3/3 Spin, operators and matrix elements
3/5 BornOppenheimer approximations
One and twoelectron operators
HartreeFock Approximations
4 3/10 HartreeFock Theory
3/12 Semiempirical methodologies
5 3/17 Basis sets, handon with QChem
3/19 Examples of running jobs and obtaining scientific answers
6 3/24 Electron correlation
3/26 Electron correlation
7 3/31 Structures and reactions
4/2 Introduction to simulations based on classical mechanics (1)
8 4/7 Introduction to simulations based on classical mechanics (2)
4/9 Review for mid term exam.
9 4/14 No class
4/16 Midterm exam
Goal:
Understand the fundamental theories behind modern quantum chemistry computation.
Can use most quantum chemistry packages to obtained desired information. Know problems that computational quantum chemistry can offer.
Evaluation: 70% Midterm + 30% Homeworks and Quizes
Useful Books:
“Modern Quantum Chemistry” by A. Szabo and N. S. Ostlund.
Important policies:
Homeworks are due one week after they are assigned, before the class starts. Late homeworks and term papers are not accepted.
Discussion when working on homeworks is allowed. However, students are expected to write up their own solutions independently. Identical problem sets will not be graded, and will not receive any credit.

Part 2
Lecturer: Prof. HorngTay Jeng (鄭弘泰教授)
Introduction:
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 firstprinciples 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 transitionmetal 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 handson + 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)
Class Notes:

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) 

