The local projection in the density functional theory plus U approach: A   critical assessment

doi:10.1063/1.4945608

CORC > 北京大学 > 化学与分子工程学院

	The local projection in the density functional theory plus U approach: A critical assessment
	Wang, Yue-Chao ; Chen, Ze-Hua ; Jiang, Hong
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016
关键词	STRONGLY CORRELATED SYSTEMS NARROW ENERGY-BANDS MEAN-FIELD THEORY PLANE-WAVE BASIS ELECTRONIC-STRUCTURE LDA+U METHOD SPECTRA IMPLEMENTATION INSULATORS TRANSITION
DOI	10.1063/1.4945608
英文摘要	Density-functional theory plus the Hubbard U correction (DFT+U) method is widely used in first-principles studies of strongly correlated systems, as it can give qualitatively (and sometimes, semi-quantitatively) correct description of energetic and structural properties of many strongly correlated systems with similar computational cost as local density approximation or generalized gradient approximation. On the other hand, the DFT+U approach is limited both theoretically and practically in several important aspects. In particular, the results of DFT+U often depend on the choice of local orbitals (the local projection) defining the subspace in which the Hubbard U correction is applied. In this work we have systematically investigated the issue of the local projection by considering typical transition metal oxides, beta-MnO2 and MnO, and comparing the results obtained from different implementations of DFT+U. We found that the choice of the local projection has significant effects on the DFT+U results, which are more significant for systems with stronger covalent bonding (e.g., MnO2) than those with more ionic bonding (e.g., MnO). These findings can help to clarify some confusion arising from the practical use of DFT+U and may also provide insights for the development of new first-principles approaches beyond DFT+U. Published by AIP Publishing.; National Natural Science Foundation of China [21173005, 21211130098, 21373017]; Ministry of Education [20120001110063]; Ministry of Science and Technology [2013CB933400]; SCI(E); EI; PubMed; ARTICLE; jianghchem@pku.edu.cn; 14; 144106; 144
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/434105]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, Yue-Chao,Chen, Ze-Hua,Jiang, Hong. The local projection in the density functional theory plus U approach: A critical assessment[J]. JOURNAL OF CHEMICAL PHYSICS,2016.
APA	Wang, Yue-Chao,Chen, Ze-Hua,&Jiang, Hong.(2016).The local projection in the density functional theory plus U approach: A critical assessment.JOURNAL OF CHEMICAL PHYSICS.
MLA	Wang, Yue-Chao,et al."The local projection in the density functional theory plus U approach: A critical assessment".JOURNAL OF CHEMICAL PHYSICS (2016).