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Matches in SemOpenAlex for { <https://semopenalex.org/work/W2043282445> ?p ?o ?g. }

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• W2043282445 abstract "The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity second-order Møller−Plesset perturbation theory (RI-MP2) execution time is observed in single point energy calculations of linear alkanes. The code modification is accomplished using the compute unified basic linear algebra subprograms (CUBLAS) library for an NVIDIA Quadro FX 5600 graphics card. Furthermore, speedups of other matrix algebra based electronic structure calculations are anticipated as a result of using a similar approach." @default.
• W2043282445 created "2016-06-24" @default.
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• W2043282445 date "2008-01-30" @default.
• W2043282445 modified "2023-10-10" @default.
• W2043282445 title "Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units" @default.
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• W2043282445 doi "https://doi.org/10.1021/jp0776762" @default.
• W2043282445 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18229900" @default.
• W2043282445 hasPublicationYear "2008" @default.
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