Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
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Publication:348188
DOI10.1016/J.JCP.2013.07.020zbMATH Open1349.81204arXiv1308.2445OpenAlexW2050398032MaRDI QIDQ348188FDOQ348188
Authors: N. Sukumar, Yun-Feng Cai, Zhaojun Bai, John E. Pask 
Publication date: 5 December 2016
Published in: Journal of Computational Physics (Search for Journal in Brave)
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.
Full work available at URL: https://arxiv.org/abs/1308.2445
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- scientific article; zbMATH DE number 176177
steepest descent methodelectronic structure calculationhybrid preconditioningill conditioned GHEPiterative diagonalization
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Cited In (10)
- On an Eigenvector-Dependent Nonlinear Eigenvalue Problem
- Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
- Numerical methods for Kohn–Sham density functional theory
- Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations
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