Density matrix minimization with _1 regularization

DOI10.4310/CMS.2015.V13.N8.A6MaRDI QIDQ889114zbMATH OpenFDO

Authors Rongjie Lai, Jianfeng Lu, Stanley Osher

Publication date 6 November 2015

Published in Communications in Mathematical Sciences (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1403.1525

zbMATH Keywords

\({\ell}_1\) regularizationBregman iteration-type algorithmdensity matrixeigenspacenumerical examplesparse density matrix minimization algorithm

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Numerical mathematical programming methods (65K05) Nonlinear programming (90C30)

Abstract: 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 $el{l}_1$ 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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Cited in

(11)

• Orbital minimization method with \(\ell^{1}\) regularization
• Sparse approximate matrix-matrix multiplication for density matrix purification with error control
• Localized density matrix minimization and linear-scaling algorithms
• Estimation of low rank density matrices: bounds in Schatten norms and other distances
• An Augmented Lagrangian Method for $\ell_{1}$-Regularized Optimization Problems with Orthogonality Constraints
• Approximate global minimizers to pairwise interaction problems via convex relaxation
• Orthogonal nonnegative Tucker decomposition
• Numerical methods for Kohn–Sham density functional theory
• A sparse decomposition of low rank symmetric positive semidefinite matrices
• Exploring the locally low dimensional structure in solving random elliptic PDEs
• Sparse operator compression of higher-order elliptic operators with rough coefficients

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