In: Physics
I.4. Hartree–Fock approximation. The Hartree–Fock approximation
is a simple yet
important model for understanding electron–electron interaction in
crystals.
(a) Derive the Hartree–Fock self-consistent field equations from
the variational principle
using a Slater determinant of single-particle orbitals as a trial
many-electron
wavefunction.
(b) Consider the total electronic energy of a system (e.g. a
molecule) in the Hartree–
Fock approximation. Calculate the change in the energy of the
system if an
electron is promoted from an occupied ith orbital to an unoccupied
jth orbital,
assuming that the orbitals are unchanged after the excitation. How
is this excitation
energy related to the eigenvalues of the Hartree–Fock equations?
This kind
of excitation is called a neutral excitation, which occurs for
example in a photoexcitation
process, since no electrons are added or removed from the system.
The
result is known as Koopmans’ theorem.
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