Orbital minimization method with \(\ell^{1}\) regularization

DOI10.1016/j.jcp.2017.02.005zbMath1375.81099arXiv1605.01036OpenAlexW2345751675MaRDI QIDQ1685597

Kyle Thicke, Jian-feng 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 structuresparse representationlow-lying eigenspaceorbital minimization method

Mathematics Subject Classification ID

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

Related Items

Weighted Trace-Penalty Minimization for Full Configuration Interaction, Numerical methods for Kohn–Sham density functional theory, CoordinateWise Descent Methods for Leading Eigenvalue Problem, Triangularized orthogonalization-free method for solving extreme eigenvalue problems

Cites Work

• A Fast Iterative Shrinkage-Thresholding Algorithm for Linear Inverse Problems
• A splitting method for orthogonality constrained problems
• A coordinate gradient descent method for nonsmooth separable minimization
• Orbital minimization with localization
• Unconstrained energy functionals for electronic structure calculations
• Localized density matrix minimization and linear-scaling algorithms
• Trace-penalty minimization for large-scale eigenspace computation
• Localized bases of eigensubspaces and operator compression
• Analytic Properties of Bloch Waves and Wannier Functions
• Two-Point Step Size Gradient Methods
• Compressed modes for variational problems in mathematics and physics
• An Efficient Gauss--Newton Algorithm for Symmetric Low-Rank Product Matrix Approximations
• Preconditioning Orbital Minimization Method for Planewave Discretization
• The Structure of Electronic Excitation Levels in Insulating Crystals