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化学进展 2012, Vol. 24 Issue (06): 1058-1064 前一篇   后一篇

• 量子化学专辑 •

大分子体系的量子化学分块方法

梅晔1, 何晓1, 季长鸽1, 张大为2, 张增辉*1,3   

  1. 1. 华东师范大学精密光谱科学与技术国家重点实验室 物理学系 理论与计算科学研究所 上海 20006;
    2. 新加坡南洋理工大学物理和数学科学学院 化学和生物化学系 新加坡 637371;
    3. 纽约大学化学系 纽约10003
  • 收稿日期:2012-02-01 修回日期:2012-03-01 出版日期:2012-06-24 发布日期:2012-05-11
  • 通讯作者: 张增辉 E-mail:john.zhang@nyu.edu
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A Fragmentation Approach to Quantum Calculation of Large Molecular Systems

Mei Ye1, He Xiao1, Ji Changge1, Zhang Dawei2, John Z.H. Zhang1,3   

  1. 1. State Key Laboratory of Precision Spectroscopy, Department of Physics, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 20006;
    2. Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore;
    3. Department of Chemistry, New York University, New York 10003, USA
  • Received:2012-02-01 Revised:2012-03-01 Online:2012-06-24 Published:2012-05-11
碎片化方法为量子化学方法的发展以及在大分子体系的应用开辟了新的道路。在过去的十年里,我们见证了该领域的诸多成果,并且我们相信该方法的发展仍将持续下去。这篇文章简单回顾了近期碎片化方法在大分子电子结构计算领域的进展,重点突出中国学者在该领域的贡献。
关键词： 分子片段, 电子密度, 片段能量, 分子帽子, 共轭帽, 静电嵌入
Fragmentation method has opened a new door for the development of quantum mechanical methods and their applications to large molecules. In the past decade, we have evidenced much progress in this field, and this development is believed to be continued in the future. This article provides a brief overview on the recent development of fragmentation-based methods for electron structure calculation of large molecular systems, with highlight on contribution by researchers from China in this field.
Key words: molecular fragment, electron density, fragment energies, molecular caps, conjugate caps, electrostatic embedding

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摘要

大分子体系的量子化学分块方法