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- W4237884908 abstract "We have considered the variational problem for the energy functional Tr[H0Θn], subject to the condition that at all stages of variation Θn ∈ Pn, where Pn is the set of pure-state nth-order density operators, and at the same time, to the condition that Θn map into γ, a given reduced first order density operator. An application of this method is carried out for the two-electron case, where it is shown that this procedure is equivalent to the direct variational determination of natural spin-orbitals." @default.
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- W4237884908 title "Variational principle with built-in pure state N-representability conditions. The two-electron case" @default.
- W4237884908 doi "https://doi.org/10.1016/0166-1280(85)80178-0" @default.
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