异构计算量子化学软件的研发恰逢其时  

The development of heterogeneous computational quantum chemistry software meets the time

作　　者：田英齐 马英晋 索兵兵 金钟[1,2] 

机构地区：[1]中国科学院计算机网络信息中心,北京100190 [2]中国科学院计算科学应用研究中心,北京100190 [3]中国科学院大学,北京100049 [4]西北大学现代物理研究所,西安710069

出　　处：《中国科学基金》2018年第1期109-117,共9页Bulletin of National Natural Science Foundation of China

基　　金：中国科学院科研信息化应用工程项目(XXH13506-403);国家自然科学基金青年科学基金项目(21703260)的支持

摘　　要：量子化学计算软件在化学研究中扮演着日益重要的角色。利用前沿的计算机架构开发高性能量子化学软件,也受到软件开发者的广泛关注。近年来,随着GPU等加速部件展现出越来越强大的计算能力,异构计算也逐渐成为了量子化学软件的研究热点。本文介绍了异构计算技术的软硬件基础;综述了异构计算技术在计算化学,尤其是量子化学领域最新的研究进展和应用,涉及基于图形处理器(GPU)、协处理器(co-processor)的计算加速;并简要介绍了应用异构计算技术的相关量子化学软件。从这些研究的发展中我们可以看出,异构计算已经成为加速量子化学计算的巨大推动力量。对于诸多著名量子化学软件,其辉煌成就已成为了某种意义上的"历史负担",而异构计算为量子化学软件跨越式发展提供的机遇使得该应用领域国产软件的研发恰逢其时。Abstract Quantum chemistry software plays an important role in chemistry researches. Developing high performance computing software with cutting-edge computer architecture is a widely concerned issue for chemistry researchers and software developers. In recent years, accelerators like Graphic Processing Unit （GPU） are showing significant power in computing, and aroused general interest. In this article, we intro- duced hardware and software basics of heterogeneous computing; summarized researches and applications dealing with heterogeneous computing （both GPU and co-processor are involved） in quantum chemistry; and briefly introduced related quantum chemistry software. We can conclude form these researches that heterogeneous computing is becoming a great power in accelerating quantum chemistry calculation. Howev- er, achievements of many popular quantum chemistry software packages restrained their further develop- ment in adapting to modern supercomputer. Heterogeneous computing provides development of domestic quantum chemistry software a good opportunity. This leads good time to develop such kind of software package.

关 键 词：量子化学 异构计算 双电子积分 图形处理器 协处理器 

分 类 号：O641.121[理学—物理化学] TP311.5[理学—化学]