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10.2: Self-consistent fields

Last updated

Oct 10, 2020
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- 10.1: Hartree-Fock theory
- 10.3: Correlation - conditional probability

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Iterative, self-consistent approaches similar to the Hartree-Fock method can be used to calculate properties of atoms, solids or molecules. All that changes is $V_{ion}$ .

For non-central potentials appropriate boundary conditions are needed (e.g. periodic in the case of crystals). One of the main problems now is to select an appropriate basis set for the problem. Various options exist: Plane waves, atomic orbitals, ‘augmented’ plane waves which wiggle more near to the nuclei, gaussian or ‘muffin tin’ orbitals which are localized on the nuclei. There is still a huge amount of research going on in this area.

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