Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme

CORC > 厦门大学 > 化学化工－已发表论文

	Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme
	Su, Peifeng ; Jiang, Zhen ; Chen, Zuochang ; Wu, Wei ; Su PF(苏培峰) ; Wu W(吴玮)
刊名	http://dx.doi.org/10.1021/jp500405s
	2014-04-03
关键词	DENSITY-FUNCTIONAL THEORY BLUE COPPER PROTEINS CONTINUUM SOLVATION MODELS MAIN-GROUP THERMOCHEMISTRY HYDROGEN-BONDED COMPLEXES AB-INITIO MOLECULAR-INTERACTIONS WATER DIMER NONCOVALENT INTERACTIONS ANALYTICAL DERIVATIVES
英文摘要	Ministry of Science and Technology of China [2011CB808504]; Natural Science Foundation of China [21373165, 21273176, 21120102035]; Natural Science Foundation of Fujian Province, China [2013J01058]; In this paper, a new energy decomposition analysis scheme based on the generalized Kohn-Sham (GKS) and the localized molecular orbital energy decomposition analysis (LMO-EDA) scheme, named GKS-EDA, is proposed. The GKS-EDA scheme has a wide range of DFT functional adaptability compared to LMO-EDA. In the GKS-EDA scheme, the exchange, repulsion, and polarization terms are determined by DFT orbitals; the correlation term is defined as the difference of the GKS correlation energy from monomers to supermolecule. Using the new definition, the GKS-EDA scheme avoids the error of LMO-EDA which comes from the separated treatment of E-X and E-C functionals. The scheme can perform analysis both in the gas and in the condensed phases with most of the popular DFT functionals, including LDA, GGA, meta-GGA, hybrid GGA/meta-GGA, double hybrid, range-separated (long-range correction), and dispersion correction. By the GKS-EDA scheme, the DFT functionals assessment for hydrogen bonding, vdW interaction, symmetric radical cation, charge-transfer, and metal-ligand interaction is performed.
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89333]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Su, Peifeng,Jiang, Zhen,Chen, Zuochang,et al. Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme[J]. http://dx.doi.org/10.1021/jp500405s,2014.
APA	Su, Peifeng,Jiang, Zhen,Chen, Zuochang,Wu, Wei,苏培峰,&吴玮.(2014).Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme.http://dx.doi.org/10.1021/jp500405s.
MLA	Su, Peifeng,et al."Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme".http://dx.doi.org/10.1021/jp500405s (2014).