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Hartree-Fock Self Consistent Field Method

e1. e2. Hartree-Fock Self Consistent Field Method. 2+. actual situation: electrons with correlated motion. e1. e2. Hartree-Fock Self Consistent Field Method. 2+. Start e.g. with H functions Sort electrons into orbitals, two for each orbital (Pauli Principle!)

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Hartree-Fock Self Consistent Field Method

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  1. e1 e2 Hartree-Fock Self Consistent Field Method 2+ actual situation: electrons with correlated motion

  2. e1 e2 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. e1 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. e2 Hartree-Fock Self Consistent Field Method 2+ repeat this, “focusing” once on each electron result: “new & improved” radial functions for each electron

  5. e1 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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