Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
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Hamiltoniandiagonalizationnonlinear eigenvalue problemdensity functional theoryself-consistencyChebyshev filterselectronic structure problemreal space pseudopotentialssubspace filtering
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Cites work
- scientific article; zbMATH DE number 3301601 (Why is no real title available?)
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- Bounding the spectrum of large Hermitian matrices
- Chebyshev Acceleration Techniques for Solving Nonsymmetric Eigenvalue Problems
- Density functional theory. An advanced course.
- Dynamic Thick Restarting of the Davidson, and the Implicitly Restarted Arnoldi Methods
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- Iterative Solution Methods
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- Optimized local basis set for Kohn-Sham density functional theory
- Pole-based approximation of the Fermi-Dirac function
- Practical acceleration for computing the HITS expertrank vectors
- Rational approximation to the Fermi-Dirac function with applications in density functional theory
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- Solution of large eigenvalue problems in electronic structure calculations
- Thick-restart Lanczos method for electronic structure calculations
- Thick-restart Lanczos method for large symmetric eigenvalue problems
- Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
- Two classes of multisecant methods for nonlinear acceleration
Cited in
(29)- Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis
- Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations In nanostructures
- 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
- 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
- Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
- Hybrid eigensolvers for nuclear configuration interaction calculations
- On the identification and finite element treatment of macroscopic stress in Kohn-Sham density functional theory
- CheFSI
- Accelerating large partial EVD/SVD calculations by filtered block Davidson methods
- Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves
- Globally constructed adaptive local basis set for spectral projectors of second order differential operators
- Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
- 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
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- Operator spectrum transformation in Hartree-Fock and Kohn-Sham equations
- A block Chebyshev-Davidson method for linear response eigenvalue problems
- Gradient-type subspace iteration methods for the symmetric eigenvalue problem
- 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
- The eigenvalues slicing library (EVSL): algorithms, implementation, and software
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