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The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach

Eric Cances·Gabriel Stoltz·Mathieu Lewin
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Abstract

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$_2$.

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Eric Cances, Gabriel Stoltz, Mathieu Lewin. 2006-06-28. The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach. https://doi.org/10.1063/1.2222358

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