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arxiv: 1403.1525 · v1 · pith:RCINTKBJnew · submitted 2014-03-06 · 🧮 math-ph · math.MP· math.NA· physics.comp-ph

Density matrix minimization with ell₁ regularization

classification 🧮 math-ph math.MPmath.NAphysics.comp-ph
keywords algorithmminimizationdensitymatrixprincipleregularizationsparsevariational
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We propose a convex variational principle to find sparse representation of low-lying eigenspace of symmetric matrices. In the context of electronic structure calculation, this corresponds to a sparse density matrix minimization algorithm with $\ell_1$ regularization. The minimization problem can be efficiently solved by a split Bergman iteration type algorithm. We further prove that from any initial condition, the algorithm converges to a minimizer of the variational principle.

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