1 / 5

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!)

dudley
Télécharger la présentation

Hartree-Fock Self Consistent Field Method

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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.

More Related