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Skylaris Research Group
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Teaching
Computational Quantum Chemistry
Density Functional Theory (DFT)
Pertubation Theory
ONETEP Summer School
Computational Quantum Chemistry
Introduction to molecular quantum theory
Bra-ket notation and molecular Hamiltonians
The Born-Oppenheimer approximation
Molecular orbitals
The Hartree-Fock method
Gaussian basis sets
Hartree-Fock calculations in practice
Experimental observables
Electronic correlation / Potential energy surfaces
Normal modes and molecular structure optimisation
Computational workshop
Density Functional Theory (DFT)
Introduction to molecular quantum theory
Hamiltonian operators for molecules
Electronic wavefunctions and electronic density
Density instead of the wavefunction
Orbital-free (or "pure") DFT
Kohn-Sham DFT
The self-consistent field procedure for Kohn-Sham DFT calculations
Gaussian basis sets
Exchange-correlation functionals
Spin-polarised calculations and geometry optimisation
Solid state DFT
Perturbation Theory
Lecture notes
Problem set
ONETEP Summer School
Energy optimisation in ONETEP
ONETEP workshop 2
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