Hartree-Fock Self Consistent Field Method

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Presentation transcript:

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

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

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

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

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.