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通过对甲烷晶体进行结构、晶格能和弹性特性的研究,评估了不包含和包含色散能量修正的密度泛函理论的性能.我们分别利用不包含色散能量修正的密度泛函理论(DFT)(包含不同的标准泛函和杂化泛函)和包含色散能量修正的密度泛函理论(DFT-D)计算了甲烷晶体特性,并与实验作对比.尽管DFT-D与传统密度泛函理论及杂化密度泛函理论相比,修正了甲烷晶体中的范德华(vdW)相互作用,但是一些修正方案过分修正了这种相互作用.因此,人们在使用DFT-D方法时务必谨慎.
By investigating the structure, lattice energy and elastic properties of methane crystals, the performance of the density functional theory without and including the correction of dispersion energy was evaluated.We used the density functional theory (DFT), which does not include the dispersion energy correction Including different standard functionalities and hybrid functionalities) and density functional theory (DFT-D) with dispersive energy correction, were calculated and compared with experiments.Although DFT-D is not related to traditional density functional theory and Van der Waal (vdW) interactions in methane crystals have been corrected in comparison with hybrid density functional theory, but some correction schemes over-correct this interaction, so one must exercise caution when using the DFT-D method.