A spectrum slicing method for the Kohn-Sham problem

DOI10.1016/J.CPC.2011.11.005zbMATH Open1264.82014OpenAlexW1985217790WikidataQ59487377 ScholiaQ59487377MaRDI QIDQ1948847FDOQ1948847

Authors: Grady Schofield, Y. Saad, James R. Chelikowsky 

Publication date: 25 April 2013

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2011.11.005

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zbMATH Keywords

polynomial filteringKohn-Sham equationspectrum slicingHermitian eigenproblemsparse parallel eigensolver

Mathematics Subject Classification ID

Computational methods for sparse matrices (65F50) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) NLS equations (nonlinear Schrödinger equations) (35Q55) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Atomic physics (81V45) Quantum equilibrium statistical mechanics (general) (82B10)

Cites Work

• Reorthogonalization and Stable Algorithms for Updating the Gram-Schmidt QR Factorization
• Numerical Methods for Computing Angles Between Linear Subspaces
• A Chebyshev–Davidson Algorithm for Large Symmetric Eigenproblems
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• A new look at the Lanczos algorithm for solving symmetric systems of linear equations
• Title not available (Why is that?)
• Electronic structure calculations for plane-wave codes without diagonalization
• Computation of Large Invariant Subspaces Using Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory
• The Convergence of Some Non-Linear Processes of Approximation

Cited In (19)

• Block Krylov-type complex moment-based eigensolvers for solving generalized eigenvalue problems
• Title not available (Why is that?)
• DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
• Numerical methods for Kohn–Sham density functional theory
• Fast computation of spectral densities for generalized eigenvalue problems
• Solving large-scale interior eigenvalue problems to investigate the vibrational properties of the boson peak regime in amorphous materials
• Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC
• Localized spectrum slicing
• Efficient estimation of eigenvalue counts in an interval.
• Convergence of integration-based methods for the solution of standard and generalized Hermitian eigenvalue problems
• A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
• A spectral scheme for Kohn-Sham density functional theory of clusters
• Error bounds of Rayleigh-Ritz type contour integral-based eigensolver for solving generalized eigenvalue problems
• Relationships among contour integral-based methods for solving generalized eigenvalue problems
• ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
• A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport
• Cucheb: a GPU implementation of the filtered Lanczos procedure
• The eigenvalues slicing library (EVSL): algorithms, implementation, and software
• Randomized estimation of spectral densities of large matrices made accurate

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