Teaching

  
PH752201 第一性原理计算方法及应用
 
Autumn Semester, 2018

Course: Wed 7:50~9:25 & Fri 14:00~15:35 by Prof. Xinguo Ren (renxg@ustc.edu.cn) in classroom 5106.

Lecture slides:
  1. General introduction
  2. The Hartree-Fock theory and the homogenerous electron gas
  3. The interacting homogeneous gas
  4. Particle moving in a periodic potential -- the band theory
  5. General introduction to density functional theory
  6. Kohn-Sham density functional theory
  7. The exchange-correlation energy functional
  8. Local density functional (LDA) and generalized gradient approximations (GGAs)
  9. Typical applications of KS-DFT
  10. Pseudopotential plave-wave (PW) method
  11. The linearized augmented plane-wave (LAPW) method
  12. The ultrasoft pseudopotential and the projector augmented wave (PAW) methods
  13. The KKR and LMTO method
  14. The linear combination of atomic orbitals (LCAO) methods
  15. Algorithms for solving self-consistency and optimization problems
  16. Hybrid density funtionals
  17. The generalized Kohn-Sham scheme and optimized effective potential method
  18. van der Waals interactions
  19. The random phase approximation (RPA)
  20. The DFT+U method
  21. Introduction to the Green function theory
  22. Evaluating the interactiong Green function
  23. The Feynman diagrams and the self-energy
  24. The skeleton self-energy and the GW method
  25. Introduction to the dynamic mean-field theory (DMFT)
  26. The LDA+DMFT scheme
  27. The ab-initio molecular dynamics
  28. Materials design: high throughput computations, big data, and statistical learning


Lecture slides on First-principles Computation (autumn semester, 2016):
  1. General introduction
  2. The Hartree-Fock theory and the homogeneous electron gas (HES)
  3. The interacting homogeneous electron  gas
  4. Particles in a periodic potential -- the band theory
  5. General introduction to density functional theory
  6. Kohn-Sham Density Functional Theory 
  7. The Exchang-Correlation Functional
  8. Local-Density Approximation and Generalized Gradient Approximations
  9. Typical Applications of KS-DFT
  10. The Pseudopotential Plane-Wave Method
  11. The Linearized Augmented Plane-Wave Method
  12. The Ultrasoft Pseudopotential and The Projector Augmented Wave Methods
  13. The KKR and LMTO method
  14. The Linear Combination of Atomic Orbitals Method
  15. Algorithms for Solving Self-consistency & Optimization Problems
  16. Hybrid Density Functionals
  17. The Generalized Kohn-Sham Scheme and Optimized Effective Potential Method
  18. Van der Waals Interactions
  19. The Random Phase Approximation
  20. The DFT+U method
  21. Introduction to the Green Function Theory
  22. Evaluation of the Interacting Green Function
  23. The Feynman Diagrams and Self Energy
  24. The GW Method
  25. Introduction to Dynamical Mean-Field Theory
  26. The LDA+DMFT scheme
  27. The Ab-initio Molecular Dynamics