GPU accelerated quantum chemistry [electronic resource]
- Nathan Luehr.
- Physical description
- 1 online resource.
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|3781 2015 L||In-library use|
- This dissertation develops techniques to accelerate quantum chemistry calculations using commodity graphical processing units (GPUs). As both the principle bottleneck in finite basis calculations and a highly parallel task, the evaluation of Gaussian integrals is a prime target for GPU acceleration. Methods to tailor quantum chemistry algorithms from the bottom up to take maximum advantage of massively parallel processors are described. Special attention is taken to make maximum use of performance features typical of modern GPUs, such as high single precision performance. After developing an efficient integral direct self-consistent field (SCF) procedure for GPUs that is an order of magnitude faster than typical CPU codes, the same machinery is extended to the configuration interaction singles (CIS) and time- dependent density functional theory (TDDFT) methods. Finally, this machinery is applied to molecular dynamics (MD) calculations. To extend the time scale accessible to MD calculations of large systems, an ab initio multiple time steps (MTS) approach is developed. For small systems, up to a few dozen atoms, an interactive interface enabling a virtual molecular modeling kit complete with realistic ab initio forces is developed.
- Publication date
- Submitted to the Department of Chemistry.
- Thesis (Ph.D.)--Stanford University, 2015.
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