Computing Localized Representations of the Kohn--Sham Subspace Via Randomization and Refinement

DOI10.1137/16M1098589zbMath1382.82022arXiv1604.06830OpenAlexW2749486767MaRDI QIDQ4597613

Lin Lin, Lexing Ying, Anil Damle

Publication date: 13 December 2017

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1604.06830

zbMATH Keywords

localizationKohn-Sham density functional theorycolumn pivoted QR factorizationselected columns of the density matrix

Mathematics Subject Classification ID

Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Applications to the sciences (65Z05) Molecular physics (81V55)

Related Items

A Spectral Method for Joint Community Detection and Orthogonal Group Synchronization, Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018, Uniform Bounds for Invariant Subspace Perturbations, Projection-Based Embedding Theory for Solving Kohn--Sham Density Functional Theory

Uses Software

• LAPACK
• ScaLAPACK
• Wannier90
• Quantum Espresso
• VMD

Cites Work

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• CUR matrix decompositions for improved data analysis
• Decay estimates of discretized Green's functions for Schrödinger type operators
• Wannier90: A tool for obtaining maximally-localised Wannier functions
• Existence of the exponentially localized Wannier functions
• SCDM-k: localized orbitals for solids via selected columns of the density matrix
• Localized bases of eigensubspaces and operator compression
• Communication Avoiding Rank Revealing QR Factorization with Column Pivoting
• LAPACK Users' Guide
• ScaLAPACK Users' Guide
• Decay Properties of Spectral Projectors with Applications to Electronic Structure
• Compressed modes for variational problems in mathematics and physics
• Randomized QR with Column Pivoting
• Electronic Structure
• Householder QR Factorization With Randomization for Column Pivoting (HQRRP)