Calculation of Quantum Chemical Two-Electron Integrals by Applying Compiler Technology on GPU
| العنوان: | Calculation of Quantum Chemical Two-Electron Integrals by Applying Compiler Technology on GPU |
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| المؤلفون: | György Cserey, Gábor János Tornai, Gergely Kis, Ádám Rák, István Ladjánszki |
| المصدر: | Journal of Chemical Theory and Computation. 15:5319-5331 |
| بيانات النشر: | American Chemical Society (ACS), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Angular momentum, 010304 chemical physics, Basis (linear algebra), Computer science, Computation, Basis function, Electron, computer.software_genre, 01 natural sciences, Computer Science Applications, Computational science, Task (computing), Computer Science::Graphics, Atomic orbital, 0103 physical sciences, Computer Science::Mathematical Software, Compiler, Physical and Theoretical Chemistry, computer, ComputingMethodologies_COMPUTERGRAPHICS |
| الوصف: | In this article, we present an effective approach to calculate quantum chemical two-electron integrals over basis sets consisting of Gaussian-type basis functions on graphical processing unit (GPU). Our framework generates several different variants called routes to the same integral problem with different integral algorithms (McMurchie-Davidson, Head-Gordon-Pople, and Rys) and precision. Each route is benchmarked on more GPU architectures, and with this data, a model is fitted to select the best available route for an integral task given a GPU architecture. Moreover, this approach supports the computation of high angular momentum orbitals up to g effectively on GPU, tested up to cc-pVQZ-sized basis sets. Rigorous analysis is shown regarding the effectiveness of our method. Molecule simulations with several basis sets are measured using NVIDIA GTX 1080 Ti, NVIDIA P100, and NVIDIA V100 cards. |
| تدمد: | 1549-9626 1549-9618 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f53d65c2eb592e8139339624bbd3251b https://doi.org/10.1021/acs.jctc.9b00560 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi.dedup.....f53d65c2eb592e8139339624bbd3251b |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 15499626 15499618 |
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