Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
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Abstract: The iterative diagonalization of a sequence of large ill-conditioned generalized eigenvalue problems is a computational bottleneck in quantum mechanical methods employing a nonorthogonal basis for {em ab initio} electronic structure calculations. We propose a hybrid preconditioning scheme to effectively combine global and locally accelerated preconditioners for rapid iterative diagonalization of such eigenvalue problems. In partition-of-unity finite-element (PUFE) pseudopotential density-functional calculations, employing a nonorthogonal basis, we show that the hybrid preconditioned block steepest descent method is a cost-effective eigensolver, outperforming current state-of-the-art global preconditioning schemes, and comparably efficient for the ill-conditioned generalized eigenvalue problems produced by PUFE as the locally optimal block preconditioned conjugate-gradient method for the well-conditioned standard eigenvalue problems produced by planewave methods.
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- Publication:4035281
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Cited in
(10)- Preconditioning orbital minimization method for planewave discretization
- Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations
- Numerical methods for Kohn–Sham density functional theory
- Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
- Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations
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