A spectrum slicing method for the Kohn-Sham problem
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Publication:1948847
polynomial filteringKohn-Sham equationspectrum slicingHermitian eigenproblemsparse parallel eigensolver
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)
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Cites work
- scientific article; zbMATH DE number 3770219 (Why is no real title available?)
- A Chebyshev–Davidson Algorithm for Large Symmetric Eigenproblems
- A new look at the Lanczos algorithm for solving symmetric systems of linear equations
- Computation of Large Invariant Subspaces Using Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory
- Electronic structure calculations for plane-wave codes without diagonalization
- Numerical Methods for Computing Angles Between Linear Subspaces
- Reorthogonalization and Stable Algorithms for Updating the Gram-Schmidt QR Factorization
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- The Convergence of Some Non-Linear Processes of Approximation
Cited in
(19)- Efficient estimation of eigenvalue counts in an interval.
- Solving large-scale interior eigenvalue problems to investigate the vibrational properties of the boson peak regime in amorphous materials
- A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport
- A spectral scheme for Kohn-Sham density functional theory of clusters
- Numerical methods for Kohn–Sham density functional theory
- Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC
- Localized spectrum slicing
- A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
- scientific article; zbMATH DE number 7049740 (Why is no real title available?)
- Error bounds of Rayleigh-Ritz type contour integral-based eigensolver for solving generalized eigenvalue problems
- Cucheb: a GPU implementation of the filtered Lanczos procedure
- Fast computation of spectral densities for generalized eigenvalue problems
- Block Krylov-type complex moment-based eigensolvers for solving generalized eigenvalue problems
- Relationships among contour integral-based methods for solving generalized eigenvalue problems
- Randomized estimation of spectral densities of large matrices made accurate
- DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
- Convergence of integration-based methods for the solution of standard and generalized Hermitian eigenvalue problems
- ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
- The eigenvalues slicing library (EVSL): algorithms, implementation, and software
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