寻找无拟合参数的可靠双杂化密度泛函：PBE0-2泛函
Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
摘要：
在不使用任何经验拟合实验或高水平从头算数据的情况下，我们提出了一个双杂化密度泛函近似的交换相关能量，结合精确的Hartree-Fock交换和二阶Moller-Plesset（MP2）相关与Perdew-Burke-Ernzerhof（PBE）功能。这种功能，表示为PBE 0 -2，被证明是准确的广泛的应用，与其他泛函和从头MP2方法相比。常规密度泛函近似的定性故障，如自相互作用误差和非共价相互作用误差，显着减少PBE 0 -2。
英文摘要：
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and second-order Moller-Plesset (MP2) correlation with the Perdew-Burke-Ernzerhof (PBE) functional. This functional, denoted as PBE0-2, is shown to be accurate for a wide range of applications, when compared with other functionals and the ab initio MP2 method. The qualitative failures of conventional density functional approximations, such as self-interaction error and noncovalent interaction error, are significantly reduced by PBE0-2.
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