首页 | 中心概况 | 人员构成 | 科学研究 | 学术活动 | 招贤纳士 | 资源下载 | 联系我们 | English Version 
 

Phys. Chem. Chem. Phys., 23, 14830-14835 (2021)

Computing gold cluster energies with density functional theory: the importance of correlation

Piero Ferrari a and Klavs Hansen*, b

a Department of Physics and Astronomy, Quantum Solid State Physics, KU Leuven, 3001 Leuven, Belgium.
E-mail: piero.ferrari@kuleuven.be

b Center for Joint Quantum Studies and Department of Physics, School of Science, Tianjin University, 92 Weijin Road, Tianjin 300072, China.
E-mail: klavshansen@tju.edu.cn

Abstract

Energies calculated with density functional theory depend critically on the choice of the exchange–correlation functional. In this work, we use measured dissociation energies of Aun+ (n = 5–17) clusters as benchmark data to test two very different functionals for calculating total energies in these clusters; the simpler (and fast) PBE and the evolved (and expensive) B2PLYP double-hybrid functionals. PBE consistently gives poor agreement with the experimental results. In contrast, the B2PLYP functional, which implicitly includes electron correlation by performing a perturbative second-order correction, significantly improves the agreement of the calculations, at the cost of much more demanding computations. The better performance of the double-hybrid functional is ascribed to the longer range of the interatomic potential.

关闭窗口

天津大学理学院 量子交叉研究中心   地址:天津津南区 雅观路135号 天津大学北洋园校区32楼146 
Center for Joint Quantum Studies, School of Science, Tianjin University     Address : Yaguan Road 135, Jinnan District, 300350 Tianjin, P. R. China