State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems
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Publication:934111
DOI10.1016/j.jcp.2008.01.018zbMath1141.82346OpenAlexW2154976136MaRDI QIDQ934111
Christof Vömel, Lin-Wang Wang, Jack J. Dongarra, Stanimire Z. Tomov, A. Canning, Osni A. Marques
Publication date: 29 July 2008
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2008.01.018
electronic structurepreconditioned conjugate gradientsDavidson's methodcomputational nano-technologyimplicitly restarted Arnoldi
Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Statistical mechanics of semiconductors (82D37)
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Uses Software
Cites Work
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- PRIMME
- The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot
- Improved algorithms for the lowest few eigenvalues and associated eigenvectors of large matrices
- The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
- Preconditioning eigensolvers -- an Oxymoron?
- Restarting techniques for the (Jacobi-)Davidson symmetric eigenvalue method
- Efficient solution of symmetric eigenvalue problems using multigrid preconditioners in the locally optimal block conjugate gradient method
- Robust preconditioning of large, sparse, symmetric eigenvalue problems
- Solution of large eigenvalue problems in electronic structure calculations
- Jacobi-Davidson type methods for generalized eigenproblems and polynomial eigenproblems
- Parallel empirical pseudopotential electronic structure calculations for million atom systems
- Matrix Algorithms
- Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
- Nearly Optimal Preconditioned Methods for Hermitian Eigenproblems Under Limited Memory. Part II: Seeking Many Eigenvalues
- Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
- The Jacobi-Davidson method
- Generalizations of Davidson’s Method for Computing Eigenvalues of Sparse Symmetric Matrices
- Implicit Application of Polynomial Filters in a k-Step Arnoldi Method
- Numerical Optimization
- The Davidson Method
- ARPACK Users' Guide
- Exploiting Multilevel Preconditioning Techniques in Eigenvalue Computations
- Convergence Analysis of Inexact Rayleigh Quotient Iteration
- Templates for the Solution of Algebraic Eigenvalue Problems
- Approximate solutions and eigenvalue bounds from Krylov subspaces
- A Jacobi–Davidson Iteration Method for Linear Eigenvalue Problems
- Numerical Methods for Electronic Structure Calculations of Materials
- Iterative Validation of Eigensolvers: A Scheme for Improving the Reliability of Hermitian Eigenvalue Solvers
- Nearly Optimal Preconditioned Methods for Hermitian Eigenproblems under Limited Memory. Part I: Seeking One Eigenvalue
- A comparison of eigensolvers for large-scale 3D modal analysis using AMG-preconditioned iterative methods
