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Slater hull necessary conditions

C. Necessary Conditions from the Slater Hull (R, R) Conditions... [Pg.443]

Necessary conditions based on the Slater hull have been pursued by Kummer, McRae and Davidson, Yoseloff and Kuhn, and Deza and Laurent, among others [24-26, 29, 42-44]. [Pg.455]

As previously discussed, when developing necessary conditions for N-representability, it is useful to consider the subset of Hamiltonians whose ground-state energy is zero. Applying this idea to the Slater hull, the following Hamiltonians arise as important constraints ... [Pg.456]

The Slater hull constraints represent the entire family of A -representabUity constraints that can be expressed using only the diagonal elements of the reduced density matrix [25, 43]. That is, the complete set of (g, K) conditions is necessary and sufficient to ensure the A -representability of the g-density. [Pg.463]

Because the Slater hull constraints are insufficient to ensure A -representability, it is important to find additional methods for constraining the off-diagonal elements of the density matrix. Obtaining constraints that supersede the Slater hull requires considering Hamiltonians with a more general form than polynomials of number operators. As discussed in Section UFA, matters are especially simple if the Hamiltonian has nonnegative eigenvalues, because then the necessary conditions for A-representability take the form... [Pg.466]


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