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	Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
	Cai, Yunfeng ; Bai, Zhaojun ; Pask, John E. ; Sukumar, N.
	2013
关键词	Hybrid preconditioning Iterative diagonalization Ill conditioned GHEP Steepest descent method Electronic structure calculation FINITE-ELEMENT-METHOD DIFFERENCE-PSEUDOPOTENTIAL METHOD DENSITY-FUNCTIONAL THEORY INDEFINITE SYSTEMS LINEAR-EQUATIONS BASIS-SET ACCELERATION MATRICES
英文摘要	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 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. (c) 2013 Elsevier Inc. All rights reserved.; Computer Science, Interdisciplinary Applications; Physics, Mathematical; SCI(E); 0; ARTICLE; 16-30; 255
语种	英语
出处	SCI
出版者	计算物理学杂志
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/157442]
专题	数学科学学院
推荐引用方式 GB/T 7714	Cai, Yunfeng,Bai, Zhaojun,Pask, John E.,et al. Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations. 2013-01-01.

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