To address this issue, we discuss how to choose appropriate atomistic representations for the system under investigation, we highlight the role of the exchange–correlation functional and the van der Waals correction employed in the calculation and we provide tips and tricks how to efficiently converge the self-consistent field cycle and to obtain accurate geometries. As a consequence, default settings for one materials class are typically inadequate for the hybrid system, which makes calculations employing such settings inefficient and sometimes even prone to erroneous results.
In fact, computational choices that work well for one of the components often perform poorly for the other. Due to the fundamentally different electronic properties of the inorganic and the organic components of a hybrid interface, the proper choice of the electronic structure method, of the algorithms to solve these methods, and of the parameters that enter these algorithms is highly non-trivial. The computational characterization of inorganic–organic hybrid interfaces is arguably one of the technically most challenging applications of density functional theory.
0 kommentar(er)
