In this talk, I will discuss the implementation and benchmarks of the GPU implementation of the OCTOPUS real-space, real-time electronic structure package. I will discuss how it fares relative to GPU implementations in codes such as Terachem that employ Gaussian basis sets. Besides the type of basis (a finite difference grid vs Gaussians), the methods employed are very similar and the results as well. How about the timings? Come to the talk and see. I will discuss the pros and cons of both approaches as well as compare their performance and accuracy for large molecules.

Apples vs. oranges or apples vs. apples? A comparison of the real-time, real-space elecronic structure approach vs. the Gaussian basis set method using general purpose graphics processing units (GPU)

246th National Meeting (2013)

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