Influence of Coulomb-attenuation on exchange–correlation functional quality
Michael J. G. Peach, Aron J. Cohen, David J. Tozer, Phys. Chem. Chem. Phys., 8 4543–4549, 2006.
This paper is not as widely known as its citation count suggests. We were one of the first groups to consider the parameter-dependence of Coulomb-attenuated/ range-separated functionals. Here, in something of a follow-up to our original assessment of CAM-B3LYP, we highlighted the difficulty of satisfying known exact conditions that the exchange–correlation functional should satisfy (which are essential to the accurate description of certain types of excited states), and the problem of maintaining reasonable performance for ground-state properties. The CAM-B3LYP functional of Yanai, Tew and Handy is an example where the respective demands are well-balanced, resulting in good all-round accuracy.
Further information, including details of subsequent work in this area, can be found on the Functionals research page. For the abstract, and access to the full text, see below.