Graphical Processing Units for Quantum Chemistry

作者：Ivan S. Ufimtsev, Todd J. Martı́nez · 发表于：Computing in Science & Engineering · 年份：2008 · DOI：10.1109/mcse.2008.148 · 被引用次数：203 · 研究领域：Quantum Computing Algorithms and Architecture、Parallel Computing and Optimization Techniques、Spectroscopy and Quantum Chemical Studies

Graphical processing units (GPUs) are rapidly outpacing conventional CPUs in computational performance. The authors provide a brief overview of electronic structure theory and detail their experiences implementing quantum chemistry methods on the GPU, demonstrating speedups of up to 93x for direct self-consistent field calculations on a variety of molecules. They analyze the performance of the algorithms in terms of floating-point operations and memory bandwidth. They also assess the adequacy of the single-precision accuracy for quantum chemistry applications.