The Hartree-Fock method involves solving the Hartree-Fock equations, which are derived from the Schrödinger equation. These equations are nonlinear and are typically solved iteratively:
1. Initial Guess: An initial guess for the wavefunction is made. 2. Fock Matrix Construction: The Fock matrix, which represents the effective Hamiltonian, is constructed using the current wavefunction. 3. Solving the Fock Equations: The Fock equations are solved to obtain a new wavefunction. 4. Convergence Check: The new wavefunction is compared to the old one. If they are sufficiently close, the process stops; otherwise, steps 2-4 are repeated.
