Density functional is obtained by solving the Hamiltonian of the eigen equation, which is to get the so-called Kohn-Sham equation. However, the equation can not be solved directly, but rather be solved by self-consistent way. The so-called self-consistent: initial guess of an electron state of the electron wave function may be an electronic or density. This can give potential function of this system, because of the potential function is generated by the electronics. In this potential function, electronic status will be? This can be solved obtained directly. Thus obtained a new electronic state, including the wave function and density. When producing a new electronic density of new potential function, the cycle, until finally, the potential function of N times the electron density generated by solving out of the N + 1 times the electron density, N and N + 1 times the electron density is almost no difference, it considers the Kohn-Sham equations are solved out.
Also known as Self-Consistent Field, referred to as the SCF.
