Computational Materials Science

Instructor: Prof. Hsu, Chao-Ping (許昭萍教授)

Office hours: Wednesdays 11am-1pm, 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 10-11:15 am okay?

2 2/25 Linear Algebra-Matrices and determinants
2/27 Eigenvalue problems
Determinants-many electron wave function
3 3/3 Spin, operators and matrix elements
3/5 Born-Oppenheimer approximations
One and two-electron operators
Hartree-Fock Approximations
4 3/10 Hartree-Fock Theory
3/12 Semi-empirical methodologies
5 3/17 Basis sets, hand-on with Q-Chem
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 Mid-term 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.



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Part 2

Lecturer: Prof. Horng-Tay 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 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:

“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: