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Mar18-12, 05:56 AM
Sci Advisor
P: 3,633
Natural Orbitals for Particles in a Box

Quote Quote by sam_bell View Post
If by "natural" you mean the *eigenstates* of the interacting electron system, then no. But you could take Slater determinants of the sine wave solutions as a useful *basis* to work in for the interacting electron problem. If you really want to find a good ground state though, probably the best approach would be to use a test wave-function with a few free parameters and apply the variational principle.
Natural orbitals are defined technically as the orbitals which diagonalize the 1-density operator.