Explain the assumptions made in the Hartree Fock method. Please explain it, and not copy the incorrect assumptions from Wikipedia (I asked this question twice before, this actually happened), a basic explanation of the assumptions is just dandy, as I don't really understand the method. Thank you!
Hartree-Fock (SCF) Theory
In Hartree-Fock theory, the variational principle is used to
determine the cui's. The best possible solution to the problem is
when the energy is at a minimum. Therefore, the coefficients just
need to be varied until the energy is at a minimum. This
corresponds to when the first derivative is zero:
This set of c's give the best possible estimate of energy under the
limitations we have imposed:
1. Single determinant wavefunction
2. Basis set used (Hartree-Fock limit when an infinite basis set is
used.)
* Hartree-Fock Theory in Detail
We want to determine the best spin orbitals that minimize the
energy:
In the Hartree-Fock approximation, the Hamiltonian Ĥ is replace
with an effective one-electron operator called the Fock
operator:
i.e. The HF approach is to replace the many electron problem by a
one electron problem in which the electron-electron repulsion is
treated in an average way.
Giving:
The HF potential depends on the spin orbitals c thus the equation
must be solved iteratively. This procedure is called the SCF
method.
Explain the assumptions made in the Hartree Fock method. Please explain it, and not copy the...
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