量子化学中的高性能计算

doi:10.3969/j.issn.1000-5641.2018.04.011

摘要/Abstract

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.

Abstract: High performance computing is widely used for chemical simulations. This paper reviews the current state of parallel computation methods in quantum chemistry; discusses the features, software technology and parallel implements of various quantum chemistry methods; and considers the prospects for the future.

Key words: high performance computing application, quantum chemistry, parallel computing

中图分类号:

O641.12
O246

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, 2018(4): 109-119.

WANG Tao. High performance computing in quantum chemistry[J]. Journal of East China Normal University(Natural Sc, 2018, 2018(4): 109-119.

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