001005428 001__ 1005428
001005428 005__ 20230314201828.0
001005428 0247_ $$2doi$$a10.5281/ZENODO.7716786
001005428 037__ $$aFZJ-2023-01465
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001005428 245__ $$aChASE-library/ChASE: ChASE v1.3.0. Major release.
001005428 260__ $$c2023
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001005428 520__ $$aThis release features a number of changes in the parallel implementation and the algorithm. The QR factorization, which was previously done redundantly on each MPI process, is not parallelized on a 1D sub-grid of the 2D MPI cartesian grid. As a consequence of the additional parallelization, the number and structure of the workspace buffers has changed greatly diminishing the memory footprint of the entire library The use of the postApplication function has been substituted with the result that some of the communication is now hidden behind computation during the execution of the Rayleigh-Ritz kernel and the Residual kernel The parallel HouseholderQR algorithm has been substituted with the CholeskyQR algorithm (and its more stable variants). A mechanism to avoid failure of this algorithm has been introduced based on numerical analysis results. A new parallel random generator has been added to reduce the time spent initializing the computation, especially for large scale problems.
001005428 536__ $$0G:(DE-HGF)POF4-5111$$a5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511)$$cPOF4-511$$fPOF IV$$x0
001005428 536__ $$0G:(DE-Juel1)SDLQM$$aSimulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM)$$cSDLQM$$fSimulation and Data Laboratory Quantum Materials (SDLQM)$$x1
001005428 588__ $$aDataset connected to DataCite
001005428 7001_ $$0P:(DE-Juel1)144723$$aDi Napoli, Edoardo$$b1$$eCorresponding author
001005428 773__ $$a10.5281/ZENODO.7716786
001005428 909CO $$ooai:juser.fz-juelich.de:1005428$$pVDB
001005428 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)178969$$aForschungszentrum Jülich$$b0$$kFZJ
001005428 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)144723$$aForschungszentrum Jülich$$b1$$kFZJ
001005428 9131_ $$0G:(DE-HGF)POF4-511$$1G:(DE-HGF)POF4-510$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5111$$aDE-HGF$$bKey Technologies$$lEngineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action$$vEnabling Computational- & Data-Intensive Science and Engineering$$x0
001005428 9141_ $$y2023
001005428 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
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