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量子化学中的高性能计算

王涛

王涛. 量子化学中的高性能计算[J]. 华东师范大学学报(自然科学版), 2018, (4): 109-119. doi: 10.3969/j.issn.1000-5641.2018.04.011
引用本文: 王涛. 量子化学中的高性能计算[J]. 华东师范大学学报(自然科学版), 2018, (4): 109-119. doi: 10.3969/j.issn.1000-5641.2018.04.011
WANG Tao. High performance computing in quantum chemistry[J]. Journal of East China Normal University (Natural Sciences), 2018, (4): 109-119. doi: 10.3969/j.issn.1000-5641.2018.04.011
Citation: WANG Tao. High performance computing in quantum chemistry[J]. Journal of East China Normal University (Natural Sciences), 2018, (4): 109-119. doi: 10.3969/j.issn.1000-5641.2018.04.011

量子化学中的高性能计算

doi: 10.3969/j.issn.1000-5641.2018.04.011
基金项目: 

国家重点研发计划 2016YFB0200300

详细信息
    作者简介:

    王涛, 男, 博士, 高级工程师, 研究方向为高性能计算、计算化学等.E-mail:taowang328@hotmail.com

  • 中图分类号: O641.12;O246

High performance computing in quantum chemistry

  • 摘要: 高性能计算在化学的计算模拟中有着广泛的应用.本文回顾了量子化学并行计算方法的现状,从量子化学的基本原理出发,阐述了不同量子化学计算方法的特点、软件技术和并行实现,并展望了未来的发展.
  • 图  1  主要量子化学计算方法的常用体系大小、计算开销和计算精度

    Fig.  1  Molecule size, computational cost, and accuracy for the most widely used quantum chemistry methods

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  • 收稿日期:  2017-07-10
  • 刊出日期:  2018-07-25

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