Solution of the k-th eigenvalue problem in large-scale electronic structure calculations
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Publication:2425290
Abstract: We consider computing the -th eigenvalue and its corresponding eigenvector of a generalized Hermitian eigenvalue problem of large sparse matrices. In electronic structure calculations, several properties of materials, such as those of optoelectronic device materials, are governed by the eigenpair with a material-specific index We present a three-stage algorithm for computing the -th eigenpair with validation of its index. In the first stage of the algorithm, we propose an efficient way of finding an interval containing the -th eigenvalue with a non-standard application of the Lanczos method. In the second stage, spectral bisection for large-scale problems is realized using a sparse direct linear solver to narrow down the interval of the -th eigenvalue. In the third stage, we switch to a modified shift-and-invert Lanczos method to reduce bisection iterations and compute the -th eigenpair with validation. Numerical results with problem sizes up to 1.5 million are reported, and the results demonstrate the accuracy and efficiency of the three-stage algorithm.
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Cites work
- scientific article; zbMATH DE number 3671573 (Why is no real title available?)
- scientific article; zbMATH DE number 3088452 (Why is no real title available?)
- A Divide and Conquer method for the symmetric tridiagonal eigenproblem
- A Divide-and-Conquer Algorithm for the Symmetric Tridiagonal Eigenproblem
- A Fast and High Quality Multilevel Scheme for Partitioning Irregular Graphs
- A Jacobi–Davidson Iteration Method for Linear Eigenvalue Problems
- A Parallel Divide and Conquer Algorithm for the Symmetric Eigenvalue Problem on Distributed Memory Architectures
- A Shifted Block Lanczos Algorithm for Solving Sparse Symmetric Generalized Eigenproblems
- A fast randomized eigensolver with structured LDL factorization update
- A fully asynchronous multifrontal solver using distributed dynamic scheduling
- A projection method for generalized eigenvalue problems using numerical integration.
- A thick-restart Lanczos algorithm with polynomial filtering for Hermitian eigenvalue problems
- An algorithm with guaranteed convergence for finding a zero of a function
- An interior eigenvalue problem from electronic structure calculations
- Computing all or some eigenvalues of symmetric \(\mathcal{H}_{\ell}\)-matrices
- Eigenvalues of Ax = Bx with band symmetric A and B
- Electronic Structure
- Gerschgorin's theorem for generalized eigenvalue problems in the Euclidean metric
- Gershgorin Theory for the Generalized Eigenvalue Problem Ax = λBx
- Geršgorin-type localizations of generalized eigenvalues
- LAPACK Users' Guide
- ScaLAPACK Users' Guide
- Some Stable Methods for Calculating Inertia and Solving Symmetric Linear Systems
- Templates for the Solution of Algebraic Eigenvalue Problems
- The Lanczos and Conjugate Gradient Algorithms
- The Spectral Transformation Lanczos Method for the Numerical Solution of Large Sparse Generalized Symmetric Eigenvalue Problems
- The eigenvalue problem for the 2D Laplacian in \({\mathcal H}\)-matrix arithmetic and application to the heat and wave equation
- Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
Cited in
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- An approximate eigensolver for self-consistent field calculations
- Iterative refinement for symmetric eigenvalue decomposition. II. Clustered eigenvalues
- Numerical aspect of large-scale electronic state calculation for flexible device material
- A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory
- Large-scale semidefinite programs in electronic structure calculation
- k-ep
- On convergence of MRQI and IMRQI methods for Hermitian eigenvalue problems
- An interior eigenvalue problem from electronic structure calculations
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