Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors
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We introduce a new algorithm that exploits the relationship between the determinants of a sequence of matrices that appear in the calculation of many-electron wave function overlaps, yielding a considerable reduction of the theoretical cost. The resulting enhanced algorithm is embarrassingly parallel and our comparison against the (embarrassingly parallel version of) original algorithm, on a computer node with 40 physical cores, shows acceleration factors which are close to 7 for the largest problems, consistent with the theoretical difference.
KeywordsWave functions LU factorization Multicore processors
This research was performed under project HPC-EUROPA3 (INFRAIA-2016-1-730897) and supported by Croatian Science Fundation under grant HRZZ IP-2016-06-1142, the Foundation of the Croatian Academy of Science and Arts, and the European Regional Development Fund under grant KK.01.1.1.01.0009 (DATACROSS). Enrique S. Quintana-Ortí was supported by project TIN2017-82972-R of the MINECO and FEDER. The authors gratefully acknowledge the computer resources provided by the Juelich Supercomputing center, and to BSC where the initial testings and the code development were performed.
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