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韩汝珊. 凝聚态物理从头计算的最新进展[J]. 物理, 2010, 39(11): 753-764.
引用本文: 韩汝珊. 凝聚态物理从头计算的最新进展[J]. 物理, 2010, 39(11): 753-764.
Recent advances of ab initio calculations in condensed matter physics[J]. PHYSICS, 2010, 39(11): 753-764.
Citation: Recent advances of ab initio calculations in condensed matter physics[J]. PHYSICS, 2010, 39(11): 753-764.

凝聚态物理从头计算的最新进展

Recent advances of ab initio calculations in condensed matter physics

  • 摘要: 文章评述了凝聚态物理从头计算(ab initio calculation)的一些最新进展.分8个问题进行了介绍,它们是:(1)静态密度泛函发展的两种思路;(2)固体的泛函:晶格常数的准确确定;(3)动态(含时)密度泛函及动态密度矩阵泛函;(4)半导体电子结构的计算:带隙和带序;(5)f电子和强关联金属;(6)莫特(Mott)绝缘体; (7)非共价(弱)相互作用;(8)以波函数为基础的研究.此外,文章还提供了一些相关的背景知识.

     

    Abstract: Recent advances of ab initio calculations in condensed matter physics are presented, with regard to the following eight issues. 1. Two ways of thought in static density functional theory; 2. Functional forms in solid state theory; 3. Time dependent density functional theory and density matrix functional theory; 4. Calculations of band structure in semiconductors: band gap and band order; 5. f electrons and strong correlated metals; 6. Mott insulators; 7. Noncovalent (weak) interactions; 8. Wave function based research. Some background knowledge is presented also.

     

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