where the Hartree-Fock like interaction replaces the L(S)DA on site due to the fact that one subtracts a double counting energy (Edc) which supposedly equals the on site L(S)DA contribution to the total energy. 3. LDAUTYPE=2时,Ueff=U-J 当使用LDAUTYPE=2时,总的能量取决于参数U和J。
这种数量级的Ueff不会对结果产生任何影响，但可以令CP2K输出一些+U计算才给出的信息，比如各个壳层电子...
where the Hartree-Fock like interaction replaces the L(S)DA on site due to the fact that one subtracts a double counting energy (Edc) which supposedly equals the on site L(S)DA contribution to the total energy. 3. LDAUTYPE=2时,Ueff=U-J 当使用LDAUTYPE=2时,总的能量取决于参数U和J。
13 +U原理上几乎不额外增加耗时，只是个非常简单的校正。显然对+U敏感的问题，是否+U、具体Ueff值，...
接着,作者采用 MedeA-VASP 模块中 DFT+U 方法对各结构进行优化,对 Rh 的d 电子和P电子加 Ueff=3 eV,截断能选取 510 eV,K 点选取 8x8x8;计算了不同结构的形成能,采用 MedeA-MT 模块分析立方尖晶石MRh2O4 (M=Cd, Zn) 结构稳定性,并采用 MedeA-Phonon 模块计算了振动性质。 3. 结果与讨论 3.1 结构...
DFT+U即对密度泛函（DFT）的U修正，U即Hubbard U，在许多文献中提及Ueff=U-J。Hubbard U是通过核外...
举例说明，假设你的化合物是ABCD，你要设置C元素d电子加U，加U值是x（我的这种设置时Ueff=U-j）（...
Finally, we analyze the effects of the Hubbard effective parameter (Ueff) on adsorption properties, as the magnitude of localization of Ce f-states affects the hybridization of the interaction between the molecule and the clusters and hence the magnitude of the adsorption energies. We obtained a ...
GGA+U calculation were performed for oxides of Ti, V, Mo, and Ce with the objective of establishing the best value of the parameter Ueff to use in order to match the calculated reduction and oxidation energies of each oxide with experimental values. In each case, the reaction involved the ...
Rare cases of genuine (i.e. field-free) SMM have been found for mixed 3d-4f-5d ring-shaped compounds with Tb(III) (Ueff/kB = 23.0 K) or Dy(III) (Ueff/kB = ... Sébastien,Dhers,Jean-Pierre,... - 《Chemical Communications》 被引量: 3发表: 2015年 Preparation and structure-proper...