Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
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Publication:728633
DOI10.1016/J.JCP.2014.06.056zbMATH Open1351.82098OpenAlexW2053277271MaRDI QIDQ728633FDOQ728633
James R. Chelikowsky, Yunkai Zhou, Y. Saad
Publication date: 20 December 2016
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2014.06.056
Recommendations
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- Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
- High-performance implementation of Chebyshev filter diagonalization for interior eigenvalue computations
- Computation of Large Invariant Subspaces Using Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory
Hamiltoniandiagonalizationnonlinear eigenvalue problemdensity functional theoryself-consistencyChebyshev filterselectronic structure problemreal space pseudopotentialssubspace filtering
Cites Work
- KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations
- ARPACK Users' Guide
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- Thick-restart Lanczos method for large symmetric eigenvalue problems
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- Electronic Structure
- Density functional theory. An advanced course.
- A Chebyshev–Davidson Algorithm for Large Symmetric Eigenproblems
- A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- Nearly Optimal Preconditioned Methods for Hermitian Eigenproblems Under Limited Memory. Part II: Seeking Many Eigenvalues
- Practical acceleration for computing the HITS expertrank vectors
- Bounding the spectrum of large Hermitian matrices
- Pole-based approximation of the Fermi-Dirac function
- Thick-restart Lanczos method for electronic structure calculations
- Solution of large eigenvalue problems in electronic structure calculations
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
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- Dynamic Thick Restarting of the Davidson, and the Implicitly Restarted Arnoldi Methods
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- Localized bases of eigensubspaces and operator compression
Cited In (24)
- Very large electronic structure calculations using an out-of-core filter-diagonalization method
- Numerical methods for Kohn–Sham density functional theory
- Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
- Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators
- Treecode-accelerated Green iteration for Kohn-Sham density functional theory
- More robust Chebyshev filtering for SCF iteration, with applications in real-space DFT
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- Computation of Large Invariant Subspaces Using Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory
- Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC
- Hybrid eigensolvers for nuclear configuration interaction calculations
- Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
- CheFSI
- The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software
- Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves
- Accelerating large partial EVD/SVD calculations by filtered block Davidson methods
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- A spectral scheme for Kohn-Sham density functional theory of clusters
- RESCU: a real space electronic structure method
- Operator spectrum transformation in Hartree-Fock and Kohn-Sham equations
- Gradient-type subspace iteration methods for the symmetric eigenvalue problem
- A block Chebyshev-Davidson method for linear response eigenvalue problems
- Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- A distributed block Chebyshev-Davidson algorithm for parallel spectral clustering
Uses Software
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