Academic Journal
Quantum Chemistry in Dataflow: Density-Fitting MP2
| العنوان: | Quantum Chemistry in Dataflow: Density-Fitting MP2 |
|---|---|
| المؤلفون: | Cooper, B, Girdlestone, S, Burovskiy, P, Gaydadjiev, G, Averbukh, V, Knowles, PJ, Luo, W |
| المصدر: | Journal of Chemical Theory and Computation , 13 (11) pp. 5265-5272. (2017) |
| بيانات النشر: | AMER CHEMICAL SOC |
| سنة النشر: | 2017 |
| المجموعة: | University College London: UCL Discovery |
| الوصف: | We demonstrate the use of dataflow technology in the computation of the correlation energy in molecules at the Møller–Plesset perturbation theory (MP2) level. Specifically, we benchmark density fitting (DF)-MP2 for as many as 168 atoms (in valinomycin) and show that speed-ups between 3 and 3.8 times can be achieved when compared to the MOLPRO package run on a single CPU. Acceleration is achieved by offloading the matrix multiplications steps in DF-MP2 to Dataflow Engines (DFEs). We project that the acceleration factor could be as much as 24 with the next generation of DFEs. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | text |
| اللغة: | English |
| Relation: | https://discovery.ucl.ac.uk/id/eprint/10052635/1/df-mp2DFE.pdf; https://discovery.ucl.ac.uk/id/eprint/10052635/ |
| الاتاحة: | https://discovery.ucl.ac.uk/id/eprint/10052635/1/df-mp2DFE.pdf https://discovery.ucl.ac.uk/id/eprint/10052635/ |
| Rights: | open |
| رقم الانضمام: | edsbas.63FE2BAE |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |