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Hartree-Fock Self Consistent Field Method

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Presentation on theme: "Hartree-Fock Self Consistent Field Method"— Presentation transcript:

1 Hartree-Fock Self Consistent Field Method
2+ actual situation: electrons with correlated motion

2 Hartree-Fock Self Consistent Field Method
2+ Start e.g. with H functions Sort electrons into orbitals, two for each orbital (Pauli Principle!) Result: starting “population” of orbitals with electrons

3 Hartree-Fock Self Consistent Field Method
2+ approximation: assume that all electrons except one are “smeared out” only treat average field from electron population of orbitals solve radial Schrödinger equation to get new shape of orbital

4 Hartree-Fock Self Consistent Field Method
2+ repeat this, “focusing” once on each electron result: “new & improved” radial functions for each electron

5 Hartree-Fock Self Consistent Field Method
2+ Calculate total energy Repeat previous step with “new & improved” functions until no significant changes from one iteration to the next.


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