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A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion

机译:和谐社会的基于第一原则的相关功能   短距离相关和远程色散的连接

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摘要

We present a physically motivated correlation functional belonging to themeta-generalized gradient approximation (meta-GGA) rung, which can besupplemented with long-range dispersion corrections without introducingdouble-counting of correlation contributions. The functional is derived by themethod of constraint satisfaction, starting from an analytical expression for areal-space spin-resolved correlation hole. The model contains aposition-dependent function that controls the range of the interelectroniccorrelations described by the semilocal functional. With minimal empiricism,this function may be adjusted so that the correlation model blends with aspecific dispersion correction describing long-range contributions. For apreliminary assessment, our functional has been combined with the DFT-D3dispersion correction and full Hartree-Fock (HF)-like exchange. Despite theHF-exchange approximation, its predictions compare favorably with referenceinteraction energies in an extensive set of non-covalently bound dimers.
机译:我们提出了一种属于主题广义梯度逼近(meta-GGA)梯级的有物理动机的相关函数,该函数可以进行长距离色散校正,而无需引入相关计数的双重计数。该函数是通过约束满足方法从面空间自旋解析相关孔的解析表达式得出的。该模型包含一个与位置有关的函数,该函数控制由半局部函数描述的电子互相关的范围。在经验最小的情况下,可以调整此函数,以便相关模型与描述远程贡献的特定色散校正融合在一起。为了进行初步评估,我们的功能已与DFT-D3色散校正和完整的Hartree-Fock(HF)样交换相结合。尽管有HF交换近似值,但其预测与广泛的非共价键结合的二聚体中的参考相互作用能相比具有优势。

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