| 密度泛函理论的基本计算方法研究进展 |
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| 引用本文： | 唐楠楠,张姝,李强林. 密度泛函理论的基本计算方法研究进展[J]. 成都纺织高等专科学校学报, 2015, 0(2): 39-43. DOI: 10.3969/j.issn.1008-5580.2015.02.009 |
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| 作者姓名： | 唐楠楠 张姝 李强林 |
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| 作者单位： | 1. 成都纺织高等专科学校,四川成都,611731;2. 四川师范大学化学与材料科学学院,四川成都,610068 |
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| 基金项目： | 四川省教育厅重点项目基金(09ZA096)；四川省教育厅自然科学重点项目(12ZA005)；四川省先进功能材料重点实验室开放课题(KFKT2012-05)；四川省国际科技合作与交流研究计划(2012HH0010)。 |
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| 摘 要： | 密度泛函理论(DFT)作为处理多粒子体系的近似方法已经在凝聚态物理、材料科学和量子化学等领域取得了巨大成功并获得广泛应用。综述了密度泛函理论及其数值方法的发展历程和最新进展,重点对基本理论和各类交换关联泛函进行分析,并对DFT的发展趋势做出了展望。
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| 关 键 词： | 密度泛函理论 第一性原理 交换关联泛函 |
Basic Algorithms Research Progress of Density Functional Theory |
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| TANG Nan-nan,ZHANG Shu,LI Qiang-lin. Basic Algorithms Research Progress of Density Functional Theory[J]. Journal of Chengdu Textile College, 2015, 0(2): 39-43. DOI: 10.3969/j.issn.1008-5580.2015.02.009 |
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| Authors: | TANG Nan-nan ZHANG Shu LI Qiang-lin |
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| Affiliation: | TANG Nan-nan;ZHANG Shu;LI Qiang-lin;Chengdu Textile College;College of Chemistry and Materials Science,Sichuan Normal University Chengdu College; |
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| Abstract: | Density functional theory ( DFT) , as an approximation method for ab initio calculation of man-y-particle system , is one of the most successfully and widely used methods in condensed matter physics , mate-rials science and quantum chemistry .Development history and latest progress of DFT and its numerical method were summarized and the fundamental theory and various exchange-correlation Functional were analyzed .The expectation for DFT development tendency was made . |
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| Keywords: | density functional theory the first-principles exchange-correlation functional |
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