A spectrum slicing method for the Kohn-Sham problem

DOI10.1016/j.cpc.2011.11.005zbMath1264.82014OpenAlexW1985217790WikidataQ59487377 ScholiaQ59487377MaRDI QIDQ1948847

Yousef Saad, Grady Schofield, 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

zbMATH Keywords

Kohn-Sham equationpolynomial filteringspectrum slicingHermitian eigenproblemsparse parallel eigensolver

Mathematics Subject Classification ID

Related Items (18)

Block Krylov-type complex moment-based eigensolvers for solving generalized eigenvalue problems ⋮ ATLAS: a real-space finite-difference implementation of orbital-free density functional theory ⋮ A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix ⋮ Relationships among contour integral-based methods for solving generalized eigenvalue problems ⋮ Convergence of integration-based methods for the solution of standard and generalized Hermitian eigenvalue problems ⋮ Fast Computation of Spectral Densities for Generalized Eigenvalue Problems ⋮ A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport ⋮ Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC ⋮ Efficient estimation of eigenvalue counts in an interval ⋮ DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations ⋮ Localized spectrum slicing ⋮ Cucheb: a GPU implementation of the filtered Lanczos procedure ⋮ Solving large-scale interior eigenvalue problems to investigate the vibrational properties of the boson peak regime in amorphous materials ⋮ Randomized estimation of spectral densities of large matrices made accurate ⋮ Error bounds of Rayleigh-Ritz type contour integral-based eigensolver for solving generalized eigenvalue problems ⋮ Numerical methods for Kohn–Sham density functional theory ⋮ The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software ⋮ Unnamed Item

Cites Work

• Unnamed Item
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• A new look at the Lanczos algorithm for solving symmetric systems of linear equations
• Electronic structure calculations for plane-wave codes without diagonalization
• A Chebyshev–Davidson Algorithm for Large Symmetric Eigenproblems
• Computation of Large Invariant Subspaces Using Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory
• Reorthogonalization and Stable Algorithms for Updating the Gram-Schmidt QR Factorization
• The Convergence of Some Non-Linear Processes of Approximation
• Numerical Methods for Computing Angles Between Linear Subspaces

This page was built for publication: A spectrum slicing method for the Kohn-Sham problem