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	Molecular Magnets with Density Functional Theory plus U Approach; Molecular Magnets with Density Functional Theory plus U Approach
	Yachao Zhang ; Hong Jiang
	2013
关键词	Molecular magnets spin-crossover exchange coupling DFT+U Molecular magnets spin-crossover exchange coupling DFT+U
英文摘要	First-principles simulations of the properties of molecular magnetic materials, such as low spin (LS)-high spin (HS) transition (or spin-crossover, SCO) and exchange interactions, require accurate description of the Coulomb correlations of the localized d/f-electrons on the magnetic centers. However...; First-principles simulations of the properties of molecular magnetic materials, such as low spin (LS)-high spin (HS) transition (or spin-crossover, SCO) and exchange interactions, require accurate description of the Coulomb correlations of the localized d/f-electrons on the magnetic centers. However...; 中国科学院计算机网络信息中心超级计算中心; 2
语种	英语
内容类型	其他
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/451123]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Yachao Zhang,Hong Jiang. Molecular Magnets with Density Functional Theory plus U Approach, Molecular Magnets with Density Functional Theory plus U Approach. 2013-01-01.

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