Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics
5 years ago

Accelerating direct quantum dynamics using graphical processing units

Accelerating direct quantum dynamics using graphical processing units
T. J. Penfold
The direct dynamics variational multi-configurational Gaussian (DD-vMCG) method is combined with electronic structure calculations accelerated by Graphical Processing Units (GPUs). This is used to identify GPU acceleration will have a significant effect for both ground and excited state simulations.

Publisher URL: http://feeds.rsc.org/~r/rss/CP/~3/N3cOIlKM7oU/C7CP01473B

DOI: 2017/CP/C7CP01473B

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