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The University of Southampton
Skylaris Research Group



Computational Quantum Chemistry

  1. Introduction to molecular quantum theory
  2. Bra-ket notation and molecular Hamiltonians
  3. The Born-Oppenheimer approximation
  4. Molecular orbitals
  5. The Hartree-Fock method
  6. Gaussian basis sets
  7. Hartree-Fock calculations in practice
  8. Experimental observables
  9. Electronic correlation / Potential energy surfaces
  10. Normal modes and molecular structure optimisation
  11. Computational workshop

Density Functional Theory (DFT)

  1. Introduction to molecular quantum theory
  2. Hamiltonian operators for molecules
  3. Electronic wavefunctions and electronic density
  4. Density instead of the wavefunction
  5. Orbital-free (or "pure") DFT
  6. Kohn-Sham DFT
  7. The self-consistent field procedure for Kohn-Sham DFT calculations
  8. Gaussian basis sets
  9. Exchange-correlation functionals
  10. Spin-polarised calculations and geometry optimisation
  11. Solid state DFT

Perturbation Theory

ONETEP Summer School

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