Hartree-Fock Theory

• the original Hartree method expresses the total wavefunction of the system as a product of one-electron orbitals.

• in the Hartree-Fock method, the wavefunction is an antisymmetrized determinantal product of one-electron orbitals (the "Slater" determinant).

• Schrodinger's equation is transformed into a set of Hartree-Fock equations.

• the Hartree-Fock approximation is also known at the self-consistent field (SCF) method
  • -begin with a set of approximate orbitals for all the electrons in the system
  • -one electron is elected, and the potential in which it moves is calculated by freezing the distribution of all the other electrons and treating their averaged distribution as the centrosymmetric source of potential
  • -the Schrodinger equation is solved for its potential, which gives a new orbital for it
  • -the procedure is repeated for all the other electrons in the system, using the electrons in the frozen orbitals as the source of potential.
  • - at the end of one cycle, there are new orbitals from the original set
  • - the process is repeated until the is little or no change in the orbitals.

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