Computational Quantum Mechanics CSI 783
 
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  • Gaussian03, CPMD, VASP  NWCHEM, SIESTA, ABINIT, PWSCF
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    Lecture Notes

  1. The Schrodinger Wave Equation
  2. Solving the Schrodinger Equation - Simple Examples
  3. Hydrogen-like Atoms
  4. Principles and Theorems of Quantum Mechanics
  5. The Variational Method and Perturbation Theory
  6. Electron Spin and the Exclusion Principle
  7. Many-Electron Atoms
  8. Molecular Orbital Theory - Diatomic Molecules
  9. Molecular Orbital Theory - The Hartree-Fock Method
  10. Ab initio Calculations and Density Functional Theory
  11. Quantum Mechanical Methods for Extended Systems
  12. Ab initio Molecular Dynamics and Energy Landscapes
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