【摘要】 在生物体系、材料科学和药物设计等领域,采用计算化学方法存在计算耗时长、计算精度难以提高、计算体系难以扩大等瓶颈问题。本文介绍了使用GPU加速的量子化学计算程序和分子动力学模拟程序的新进展,并着重对完全为GPU计算设计的量子化学计算程序TeraChem和分子动力学模拟程序ACEMD在算法、功能、性能和应用等方面做了详细的介绍,展望了GPU技术在计算化学领域中新的机遇和挑战。更多还原

【Abstract】 As well known, the applications of computational chemistry in biology, materials science, and drug design, have the problems of time-consuming, lower accuracy and bad scalability of the calculation system, and thebottleneck is hard to break through. In this paper, we reviewed the progress of GPU algorithms and methods utilized in computational chemistry. Then we introduced the GPU quantum chemical software TeraChem and MD package ACEMD in detail, which can speed up dozens of times comparing the CPU packages. In the end, an overlook of the opportunities and challenges for GPU technology in computational chemistry was presented.更多还原