Large-Scale Calculations for Material Sciences Using Accelerators to Improve Time- and Energy-to-Solution

A major impediment to deploying next-generation high-performance computational systems is the required electrical power, often measured in units of megawatts. The solution to this problem is driving the introduction of novel machine architectures, such as those employing many-core processors and specialized accelerators. This article describes the use of a hybrid accelerated architecture to achieve both reduced time to solution and the associated reduction in the electrical cost for a state-of-the-art materials science computation.