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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, Blochs 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