On the basis of our previous developments in the field of nonempirical double hybrids, we present here a new exchange-correlation functional based on a range-separated model for the exchange part and integrating a nonlocal perturbative correction to the electron correlation contribution. Named RSX-QIDH, the functional is free from any kind of empirical parametrization. Its range-separation parameter is set to recover the total energy of the hydrogen atom, thus eliminating the self-interaction error for this one-electron system. Subsequent tests on some relevant benchmark data sets confirm that the self-interaction error is particularly low for RSX-QIDH. This new functional provides also correct dissociation profiles for charged rare-gas dimers and very accurate ionization potentials directly from Kohn–Sham orbital energies. Above all, these good results are not obtained at the expense of other properties. Indeed, further tests on standard benchmarks show that RSX-QIDH is competitive with the more empirical ωB97X-2 double hybrid and outperforms the parent LC-PBE long-range corrected hybrid, thus underlining the important role of the nonlocal perturbative correlation.

中文翻译：

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非经验约束的距离分隔双混合函数

基于我们在非经验双杂化技术领域的先前发展，在此我们提出了一种新的交换相关函数，该函数基于用于交换部分的范围分离模型，并将非局部微扰校正集成到电子相关贡献中。该功能名为RSX-QIDH，没有任何种类的经验参数化。设置其范围分离参数以恢复氢原子的总能量，从而消除了该单电子系统的自相互作用误差。随后对一些相关基准数据集的测试证实，RSX-QIDH的自交互误差特别低。此新功能还为带电的稀有气体二聚体提供了正确的解离曲线，并直接从Kohn-Sham轨道能量中获得了非常精确的电离势。首先，不能以牺牲其他性能为代价获得这些好的结果。确实，在标准基准上进行的进一步测试表明，RSX-QIDH与更具经验的ωB97X-2双杂种具有竞争性，并且胜过了母本LC-PBE远程校正杂种，因此突显了非局部微扰相关性的重要作用。