Computing localized representations of the Kohn-Sham subspace via randomization and refinement

DOI10.1137/16M1098589zbMATH Open1382.82022arXiv1604.06830OpenAlexW2749486767MaRDI QIDQ4597613FDOQ4597613

Authors: Anil Damle, Lin Lin, Lexing Ying 

Publication date: 13 December 2017

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

Abstract: Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple and robust procedure for finding a localized representation of a set of Kohn-Sham orbitals from an insulating system. The SCDM method allows the direct construction of a well conditioned (or even orthonormal) and localized basis for the Kohn-Sham subspace. The SCDM algorithm avoids the use of an optimization procedure and does not depend on any adjustable parameters. The most computationally expensive step of the SCDM method is a column pivoted QR factorization that identifies the important columns for constructing the localized basis set. In this paper, we develop a two stage approximate column selection strategy to find the important columns at much lower computational cost. We demonstrate the effectiveness of this process using the dissociation process of a BH${}_3$NH${}_3$ molecule, an alkane chain and a supercell with 256 water molecules. Numerical results for the large collection of water molecules show that two stage localization procedure can be more than 30 times faster than the original SCDM algorithm and compares favorably with the popular Wannier90 package.

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

Recommendations

• SCDM-k: localized orbitals for solids via selected columns of the density matrix
• Optimized local basis set for Kohn-Sham density functional theory
• Orbital minimization with localization
• Localized density matrix minimization and linear-scaling algorithms
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation

zbMATH Keywords

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

Mathematics Subject Classification ID

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

Cites Work

• LAPACK Users' Guide
• ScaLAPACK Users' Guide
• Wannier90: A tool for obtaining maximally-localised Wannier functions
• Title not available (Why is that?)
• CUR matrix decompositions for improved data analysis
• Compressed modes for variational problems in mathematics and physics
• Decay properties of spectral projectors with applications to electronic structure
• Electronic Structure
• Decay estimates of discretized Green's functions for Schrödinger type operators
• 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
• Randomized QR with column pivoting
• Householder QR factorization with randomization for column pivoting (HQRRP)

Cited In (7)

• SCDM-k: localized orbitals for solids via selected columns of the density matrix
• Title not available (Why is that?)
• Optimized local basis set for Kohn-Sham density functional theory
• A Spectral Method for Joint Community Detection and Orthogonal Group Synchronization
• Projection-based embedding theory for solving Kohn-Sham density functional theory
• Uniform Bounds for Invariant Subspace Perturbations
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018

Uses Software

• LAPACK
• ScaLAPACK
• Wannier90
• Quantum Espresso
• VMD

This page was built for publication: Computing localized representations of the Kohn-Sham subspace via randomization and refinement

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q4597613)