منابع مشابه
Self-consistent-field calculations using Chebyshev-filtered subspace iteration
The power of density functional theory is often limited by the high computational demand in solving an eigenvalue problem at each self-consistent-field (SCF) iteration. The method presented in this paper replaces the explicit eigenvalue calculations by an approximation of the wanted invariant subspace, obtained with the help of well-selected Chebyshev polynomial filters. In this approach, only ...
متن کاملSelf - consistent - field calculations using Chebyshev - filtered subspace iteration q
The power of density functional theory is often limited by the high computational demand in solving an eigenvalue problem at each self-consistent-field (SCF) iteration. The method presented in this paper replaces the explicit eigenvalue calculations by an approximation of the wanted invariant subspace, obtained with the help of well-selected Chebyshev polynomial filters. In this approach, only ...
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We study random eigenvalue problems in the context of spectral stochastic finite elements. In particular, given a parameter-dependent, symmetric positive-definite matrix operator, we explore the performance of algorithms for computing its eigenvalues and eigenvectors represented using polynomial chaos expansions. We formulate a version of stochastic inverse subspace iteration, which is based on...
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Abstract. This paper presents a modification of Krylov subspace spectral (KSS) methods, which build on the work of Golub, Meurant and others, pertaining to moments and Gaussian quadrature to produce high-order accurate approximate solutions to variable-coefficient time-dependent PDEs. Whereas KSS methods currently use Lanczos iteration to compute the needed quadrature rules, our modification us...
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The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis (ALB) set to solve the Kohn-Sham equations of density functional theory in a discontinuous Galerkin framework. The adaptive local basis is generated on-the-fly to capture the local material physics and can systematically attain chemical accuracy with only a few tens of degrees of freedom per atom. A cent...
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ژورنال
عنوان ژورنال: Mathematics of Computation
سال: 2019
ISSN: 0025-5718,1088-6842
DOI: 10.1090/mcom/3483