Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni , Campus Unisalento, 73100 Lecce , Italy.
Center for Biomolecular Nanotechnologies @UNILE , Istituto Italiano di Tecnologia , Via Barsanti , I-73010 Arnesano , Italy.
J Chem Theory Comput. 2019 Feb 12;15(2):1006-1015. doi: 10.1021/acs.jctc.8b01037. Epub 2019 Jan 24.
We have studied the correlation potentials produced by various adiabatic connection models (ACMs) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo results) as well as to state-of-the-art ab initio DFT approaches. We have found that all the ACMs yield correlation potentials that exhibit a correct behavior, quite resembling scaled second-order Görling-Levy (GL2) potentials and including most of the physically meaningful features of the accurate reference data. The behavior and contribution of the strong-interaction limit potentials have also been investigated and discussed.
我们研究了几种原子和分子的各种绝热连接模型（ACMs）产生的相关势能。将结果与精确参考势能（耦合簇和量子蒙特卡罗结果）以及最先进的 ab initio DFT 方法进行了比较。我们发现，所有的 ACM 都产生了表现出正确行为的相关势能，非常类似于缩放后的二阶 Görling-Levy（GL2）势能，并包含了准确参考数据的大多数物理意义上的特征。还研究和讨论了强相互作用极限势的行为和贡献。
