An efficient GPU algorithm for tetrahedron-based Brillouin-zone integration

Daniel Guterding, Harald Olaf Jeschke

    Research output: Contribution to journalArticlepeer-review


    We report an efficient algorithm for calculating momentum-space integrals in solid state systems on modern graphics processing units (GPUs). Our algorithm is based on the tetrahedron method, which we demonstrate to be ideally suited for execution in a GPU framework. In order to achieve maximum performance, all floating point operations are executed in single precision. For benchmarking our implementation within the CUDA programming framework we calculate the orbital-resolved density of states in an iron-based superconductor. However, our algorithm is general enough for the achieved improvements to carry over to the calculation of other momentum integrals such as, e.g. susceptibilities. If our program code is integrated into an existing program for the central processing unit (CPU), i.e. when data transfer overheads exist, speedups of up to a factor ∼130 compared to a pure CPU implementation can be achieved, largely depending on the problem size. In case our program code is integrated into an existing GPU program, speedups over a CPU implementation of up to a factor ∼165 are possible, even for moderately sized workloads.

    Original languageEnglish
    Pages (from-to)114-121
    Number of pages8
    JournalComputer Physics Communications
    Publication statusPublished - Oct 2018


    • CUDA Brillouin zone integration
    • Density-functional theory (DFT)
    • GPU computing
    • Tetrahedron

    ASJC Scopus subject areas

    • Hardware and Architecture
    • Physics and Astronomy(all)


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