Date of Original Version
This is the author’s version of a work that was accepted for publication. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version is available at http://dx.doi.org/10.1016/j.cpc.2012.02.017
Abstract or Description
General purpose graphical processing units (GPUʼs) 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 GPUʼs. Porting the widely used electronic density functional code VASP to run on a GPU results in a 5–20 fold performance boost of exact-exchange compared with a traditional CPU. We analyze performance bottlenecks and discuss classes of problems that will benefit from the GPU. As an illustration of the capabilities of this implementation, we calculate the lattice stability α- and β-rhombohedral boron structures utilizing exact-exchange. Our results confirm the energetic preference for symmetry-breaking partial occupation of the β-rhombohedral structure at low temperatures, but does not resolve the stability of α relative to β
Computer Physics Communications, 183, 7, 1422-1426.