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The design and development of GPU accelerated algorithms for ab initio integrals and integral derivatives illustrated on ab initio quantum and hybrid QM/MM dynamics
Graphical Processing Units (GPUs) are highly parallel, programmable accelerators boasting high peak floating point performance. Over the last couple of years the use of GPUs for general purpose computing have revolutionized quantum chemistry. The computational bottleneck in an ab-initio quantum meth...
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| Format: | Thesis |
| Language: | English |
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Department of Chemistry
2017
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