Orbital minimization method with ^1 regularization

DOI10.1016/J.JCP.2017.02.005MaRDI QIDQ1685597zbMATH OpenOpenAlexFDO

Authors Kyle Thicke, Jianfeng Lu

Publication date 14 December 2017

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1605.01036

zbMATH Keywords

electronic structurelow-lying eigenspaceorbital minimization methodsparse representation

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Computational methods for sparse matrices (65F50) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10)

Abstract: We consider a modification of the OMM energy functional which contains an $el{l}^1$ penalty term in order to find a sparse representation of the low-lying eigenspace of self-adjoint operators. We analyze the local minima of the modified functional as well as the convergence of the modified functional to the original functional. Algorithms combining soft thresholding with gradient descent are proposed for minimizing this new functional. Numerical tests validate our approach. As an added bonus, we also prove the unanticipated and remarkable property that every local minimum the OMM functional without the $el{l}^1$ term is also a global minimum.

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Cites work

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Cited in

(6)

• Orbital minimization with localization
• Triangularized orthogonalization-free method for solving extreme eigenvalue problems
• Numerical methods for Kohn–Sham density functional theory
• Coordinatewise descent methods for leading eigenvalue problem
• Weighted Trace-Penalty Minimization for Full Configuration Interaction
• Density matrix minimization with \({\ell}_1\) regularization

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