In computational

physics and chemistry,

the HartreeFock (HF)

method

is

method

of

approximation for the determination of the wave function and the energy of a quantum many-body
system in a stationary state.
The HartreeFock method often assumes that the exact, N-body wave function of the system can be
approximated by a single Slater determinant (in the case where the particles are fermions) or by a
single permanent (in the case of bosons) of N spin-orbitals. By invoking the variational method, one
can derive a set of N-coupled equations for the N spin orbitals. A solution of these equations yields
the HartreeFock wave function and energy of the system.
Especially in the older literature, the HartreeFock method is also called the self-consistent field
method (SCF). In deriving what is now called the Hartree equation as an approximate solution of
the Schrdinger equation, Hartree required the final field as computed from the charge distribution to
be "self-consistent" with the assumed initial field. Thus, self-consistency was a requirement of the
solution. The solutions to the non-linear HartreeFock equations also behave as if each particle is
subjected to the mean field created by all other particles (see the Fock operator below) and hence
the terminology continued. The equations are almost universally solved by means of
an iterative method, although the fixed-point iteration algorithm does not always converge.[1] This
solution scheme is not the only one possible and is not an essential feature of the HartreeFock
method.
The HartreeFock method finds its typical application in the solution of the Schrdinger equation for
atoms, molecules, nanostructures[2] and solids but it has also found widespread use in nuclear
physics. (See HartreeFockBogoliubov method for a discussion of its application in nuclear
structure theory). In atomic structure theory, calculations may be for a spectrum with many excited
energy levels and consequently the HartreeFock method for atoms assumes the wave function is a
single configuration state function with well-defined quantum numbers and that the energy level is
not necessarily the ground state.
For both atoms and molecules, the HartreeFock solution is the central starting point for most
methods that describe the many-electron system more accurately.