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VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron
2012
Computer Physics Communications
General purpose graphical processing units (GPU's) offer high processing speeds for certain classes of highly parallelizable computations, such as matrix operations and Fourier transforms, that lie at the heart of first-principles electronic structure calculations. Inclusion of exact-exchange increases the cost of density functional theory by orders of magnitude, motivating the use of GPU's. Porting the widely used electronic density functional code VASP to run on a GPU results in a 5-20 fold
doi:10.1016/j.cpc.2012.02.017
fatcat:irkbbm5h7vba5mto76vuxy6laa