Course Abstract

The main purpose of this class is to give detailed knowledge of basic theories about first principle quantum simulation such as Ab-initio, Density Functional Theory, Bloch’s Theorem and ability to applying these theories precisely for designing new nano materials and processes.

Textbook :
  - A. Szabo and N.S. Ostlund, Modern Quantum Chemistry
  - R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules

Course Schedule

1 Week	Elementary Quantum Mechanics
2 Week	Introduction to Advanced Quantum Mechanics
3 Week	Hartree-Fock (HF) Method
4 Week	Self-Consistent Mean Field Approach to HF
5 Week	Configuration Interaction (CI) Method
6 Week	Kohn-Sham Density Functional Theory (DFT)
7 Week	Exchange Energy Functional of DFT
8 Week	Correlation Energy Functional of DFT
9 Week	Strength and Weakness of Ab Initio and DFT
10 Week	Midterm Examination
11 Week	Bloch's Theorem: Prediction of Band Gaps
12 Week	Tight Binding Method
13 Week	Spin Generalized DFT
14 Week	Force Field Multiscale Simulation Methods
15 Week	Green Functional Method for I-V curves
16 Week	Final Examination