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计算化学自洽场方法迭代机制的研究

An investigation on iteration mechanism of the SCF method in computational chemistry
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摘要 自洽场SCF(self-consistent field)方法是计算化学的理论基础,无论密度泛函还是从头算理论,都涉及到自洽场计算。传统自洽场SCF迭代流程较雍长,为此对传统自洽场进行了简化。通过自编Fortran程序在HF/STO-3G、HF/3-21G和HF/6-31G*水平下计算了H2、LiH和H2O三分子的SCF自洽场能量。计算结果表明简化后的方法与传统方法所得SCF能量相同。相比传统方法,简化后的自洽场迭代循环方法数学形式更简洁。 The SCF(self- consistent field) method is the foundation of quantum chemistry. Both the Kohn-Sham density functional theory and ab-initio quantum chemistry methods involve the SCF procedure. However, the standard SCF procedure is too sophisticated, so the SCF procedure is modified in this article. We used the standard and modified method to calculate the SCF energy of three different molecules H2, LiH and H2O at given geometrical structures with STO-3G, 3-21G and 6-31G^* basis sets. For all molecules, the SCF energy obtained by the two methods are totally the same. More importantly, the SCF procedure of this article is more concise from the mathematical point of view.
作者 廖荣宝 任庆 金凤 黄晓雅 王畅 师瑞娟 刘俊龙 王洪涛 LIAO Rongbao;REN Qing;JIN Feng;HUANG Xiaoya;WANG Chang;SHI Ruijuan;LIU Junlong;WANG Hongtao(School of Chemical and Material Engineering,Fuyang Normal University,Fuyang Anhui 236037,China;School of Chemical and Bioengineering,University of Science & Technology Beijing,Beijing 100083,China)
出处 《阜阳师范学院学报(自然科学版)》 2018年第4期29-31,共3页 Journal of Fuyang Normal University(Natural Science)
基金 国家自然科学基金项目(51402052) 安徽省教育厅自然科学基金项目(KJ2018A0333 KJ2018A0337 KJ2018ZD037)资助
关键词 自洽场 HF Roothaan-Hall方程 能量 SCF HF Roothaan-Hall equation energy
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