GPU引发的计算化学革命

摘要

综述了图形处理器(GPU)在计算化学中的应用和进展.首先简单介绍了GPU在科学计算中应用的发展,然后分别详细讲述了迄今几个使用GPU和CUDA(compute unified device architecture,显卡厂商Nvidia推出的计算平台)开发工具设计的量子化学计算和分子动力学(MD)模拟的算法和程序,尤其对目前唯一完全使用GPU技术开发的量子化学计算软件TeraChem做了完备的介绍,包括算法、实现的细节和程序目前的功能.此外,本文还对GPU在计算化学上将会发挥的作用做出了极为乐观的展望.%Over the last 3 years, the use of graphics processing units (GPU) in general purpose computing has been increasing because of the development of GPU hardware and programming tools such as CUDA (compute unified device architecture). Here, we summarize the progress in algorithms and the corresponding software with regard to computational chemistry using GPU including quantum chemistry and molecular dynamics simulations in detail. We introduce and explore the newly developed TeraChem program, which is unique quantum chemical software and we discuss the algorithms, implementations, and functionality of the program. Finally, we give an optimistic outlook for the use of GPU in computational chemistry.