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The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach
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The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach
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We present here a formulation of the electronic ground-state energy in terms of the second order reduced density matrix, using a duality argument. It is shown that the computation of the ground-state energy reduces to the search of the projection of some two-electron reduced Hamiltonian on the dual cone of $N$-representability conditions. Some numerical results validate the approach, both for equilibrium geometries and for the dissociation curve of N$_2$.
Forward citations
Cited by 2 Pith papers
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