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000150533 0247_ $$2ISSN$$a0010-4655
000150533 0247_ $$2arXiv$$aarXiv:1206.3768
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000150533 1001_ $$0P:(DE-Juel1)144723$$aDi Napoli, Edoardo$$b0$$eCorresponding author$$ufzj
000150533 245__ $$aBlock iterative eigensolvers for sequences of correlated eigenvalue problems
000150533 260__ $$aAmsterdam$$bNorth Holland Publ. Co.$$c2013
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000150533 520__ $$aIn Density Functional Theory simulations based on the LAPW method, each self-consistent field cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct cycles have either been believed to be independent or at most very loosely connected. In a recent study [7], it was demonstrated that, contrary to belief, successive eigenproblems in a sequence are strongly correlated with one another. In particular, by monitoring the subspace angles between eigenvectors of successive eigenproblems, it was shown that these angles decrease noticeably after the first few iterations and become close to collinear. This last result suggests that we can manipulate the eigenvectors, solving for a specific eigenproblem in a sequence, as an approximate solution for the following eigenproblem. In this work we present results that are in line with this intuition. We provide numerical examples where opportunely selected block iterative eigensolvers benefit from the reuse of eigenvectors by achieving a substantial speed-up. The results presented will eventually open the way to a widespread use of block iterative eigensolvers in ab initio electronic structure codes based on the LAPW approach.
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000150533 536__ $$0G:(DE-Juel1)SDLQM$$aSimulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM)$$cSDLQM$$fSimulation and Data Laboratory Quantum Materials (SDLQM)$$x2
000150533 588__ $$aDataset connected to arXivarXiv, CrossRef, juser.fz-juelich.de
000150533 7001_ $$0P:(DE-HGF)0$$aBerljafa, Mario$$b1
000150533 773__ $$0PERI:(DE-600)1466511-6$$a10.1016/j.cpc.2013.06.017$$gVol. 184, no. 11, p. 2478 - 2488$$n11$$p2478 - 2488$$tComputer physics communications$$v184$$x0010-4655$$y2013
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