Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy.
J Chem Phys. 2018 Apr 7;148(13):134106. doi: 10.1063/1.5022669.
The performance of functionals based on the idea of interpolating between the weak- and the strong-interaction limits the global adiabatic-connection integrand is carefully studied for the challenging case of noble-metal clusters. Different interpolation formulas are considered and various features of this approach are analyzed. It is found that these functionals, when used as a correlation correction to Hartree-Fock, are quite robust for the description of atomization energies, while performing less well for ionization potentials. Future directions that can be envisaged from this study and a previous one on main group chemistry are discussed.
对于贵金属团簇这一极具挑战性的案例，我们仔细研究了基于在弱相互作用和强相互作用极限之间插值的泛函在全局绝热连接积分中的表现。考虑了不同的插值公式，并分析了这种方法的各种特点。结果发现，这些泛函在用作 Hartree-Fock 的相关校正时，对于描述原子化能非常稳健，而对于电离势的表现则较差。本文从这项研究以及之前对主族化学的研究中可以预见未来的发展方向。
