Self-consistent-field calculations using Chebyshev-filtered subspace iteration
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Publication:856382
DOI10.1016/J.JCP.2006.03.017zbMATH Open1105.65111OpenAlexW2160089699MaRDI QIDQ856382FDOQ856382
James R. Chelikowsky, Y. Saad, Yunkai Zhou, Murilo L. Tiago
Publication date: 7 December 2006
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.113.1100
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numerical examplesinvariant subspaceeigenvaluedensity functional theoryeigenproblemKohn-Sham equationsChebyshev polynomial filtersubspace iterationreal-space pseudopotentialself-consistent-field iteration
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- Mathematical modeling of semiconductor quantum dots based on the nonparabolic effective-mass approximation
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- Rotations of occupied invariant subspaces in self-consistent field calculations
- Triangularized orthogonalization-free method for solving extreme eigenvalue problems
- Low-Rank Correction Methods for Algebraic Domain Decomposition Preconditioners
- Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format
- Low-Rank Matrix Iteration Using Polynomial-Filtered Subspace Extraction
- Higher-Order Finite Element Methods for Kohn-Sham Density Functional Theory
- Efficient solution of the Schrödinger-Poisson equations in layered semiconductor devices
- DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
- 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
- Algorithms for the evolution of electronic properties in nanocrystals
- Solving large-scale interior eigenvalue problems to investigate the vibrational properties of the boson peak regime in amorphous materials
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- Computational Materials Science and Engineering
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- Preconditioning Orbital Minimization Method for Planewave Discretization
- Real-space density functional theory and time dependent density functional theory using finite/infinite element methods
- Approximating spectral densities of large matrices
- Ab initio molecular simulations with numeric atom-centered orbitals
- Stochastic algorithms for self-consistent calculations of electronic structures
- Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
- The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software
- Block iterative eigensolvers for sequences of correlated eigenvalue problems
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- Fast Computation of Spectral Densities for Generalized Eigenvalue Problems
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- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
- Massively-parallel electron dynamics calculations in real-time and real-space: toward applications to nanostructures of more than ten-nanometers in size
- High-performance implementation of Chebyshev filter diagonalization for interior eigenvalue computations
- A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems
- Bounding the spectrum of large Hermitian matrices
- A spectral scheme for Kohn-Sham density functional theory of clusters
- Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
- RESCU: a real space electronic structure method
- Operator spectrum transformation in Hartree-Fock and Kohn-Sham equations
- Relationships among contour integral-based methods for solving generalized eigenvalue problems
- Rapid iterative method for electronic-structure eigenproblems using localised basis functions
- 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
- Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem
- KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
- A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- Cucheb: a GPU implementation of the filtered Lanczos procedure
- Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning
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