Constantin Lucian A, Jana Subrata, Śmiga Szymon, Della Sala Fabio
Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy.
Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel.
J Chem Phys. 2023 Dec 28;159(24). doi: 10.1063/5.0178800.
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being, in principle, exact not only in the weak-interaction limit, where it recovers the second-order Görling-Levy perturbation term, but also in the strong-interaction limit that is described by the strictly correlated electron approach. In this work, we construct a genISI functional made accurate for the uniform electron gas, a solid-state physics paradigm that is a very difficult test for ISI-like correlation functionals. We assess the genISI functional for various jellium spheres with the number of electrons Z ≤ 912 and for the non-relativistic noble atoms with Z ≤ 290. For the jellium clusters, the genISI is remarkably accurate, while for the noble atoms, it shows a good performance, similar to other ISI-like methods. Then, the genISI functional can open the path using the ISI-like method in solid-state calculations.
类绝热连接相互作用强度插值（ISI）方法为相关能提供了一个高级表达式，原则上，它不仅在弱相互作用极限下是精确的，在该极限下它恢复了二阶戈林 - 利维微扰项，而且在由严格相关电子方法描述的强相互作用极限下也是精确的。在这项工作中，我们构建了一个对均匀电子气精确的广义ISI泛函，均匀电子气是固态物理中的一个范例，对类ISI相关泛函来说是一个非常具有挑战性的测试。我们对电子数Z≤912的各种凝胶球以及Z≤290的非相对论性惰性原子评估了广义ISI泛函。对于凝胶团簇，广义ISI非常精确，而对于惰性原子，它表现良好，与其他类ISI方法类似。因此，广义ISI泛函可以为在固态计算中使用类ISI方法开辟道路。
