Localized density matrix minimization and linear-scaling algorithms
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Abstract: We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise regularization to the free energy of the quantum system. Based on the fact that the density matrix decays exponential away from the diagonal for insulating system or system at finite temperature, the proposed regularized variational method provides a nice way to approximate the original quantum system. We provide theoretical analysis of the approximation behavior and also design convergence guaranteed numerical algorithms based on Bregman iteration. More importantly, the regularized system naturally leads to localized density matrices with banded structure, which enables us to develop approximating algorithms to find the localized density matrices with computation cost linearly dependent on the problem size.
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Cites work
- scientific article; zbMATH DE number 1332581 (Why is no real title available?)
- A NONLINEAR MODEL FOR RELATIVISTIC ELECTRONS AT POSITIVE TEMPERATURE
- A proximal gradient method for ensemble density functional theory
- Ab initio molecular simulations with numeric atom-centered orbitals
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- An Iterative Regularization Method for Total Variation-Based Image Restoration
- Approximation theory and approximation practice
- Augmented Lagrangian method, dual methods, and split Bregman iteration for ROF, vectorial TV, and high order models
- Bregman Iterative Algorithms for \ell₁-Minimization with Applications to Compressed Sensing
- Compressed modes for variational problems in mathematics and physics
- Decay properties of spectral projectors with applications to electronic structure
- Density matrix minimization with \({\ell}_1\) regularization
- Electronic Structure
- Error forgetting of Bregman iteration
- Microscopic derivation of Ginzburg-Landau theory
- Proximal splitting methods in signal processing
- Some Recent Advances in Density Matrix Theory
- The Split Bregman Method for L1-Regularized Problems
- The electronic structure of smoothly deformed crystals: Wannier functions and the Cauchy-Born Rule
Cited in
(10)- Localization in matrix computations: theory and applications
- scientific article; zbMATH DE number 5666695 (Why is no real title available?)
- Numerical methods for Kohn–Sham density functional theory
- Implicit purification for temperature-dependent density matrices
- A brief introduction to manifold optimization
- Estimation of low rank density matrices: bounds in Schatten norms and other distances
- Density matrix minimization with \({\ell}_1\) regularization
- Computing localized representations of the Kohn-Sham subspace via randomization and refinement
- Orbital minimization method with \(\ell^{1}\) regularization
- Obtaining minimal Gerschgorin discs by scaling the states
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