Fig. 1: Reliable insights into the surface chemistry of ionic materials with the autoSKZCAM framework.
From: An accurate and efficient framework for modelling the surface chemistry of ionic materials
Schematic description of the open-source autoSKZCAM framework. From a set of adsorbate–surface configurations, this framework can identify the most stable configuration and calculate an adsorption enthalpy Hads that reproduces experiment. It partitions Hads via a divide-and-conquer scheme. The dominant contribution—the interaction energy Eint—is treated up to the gold-standard level of CCSD(T) through the SKZCAM protocol. This protocol ensures a low cost on Eint by employing a multilevel approach, where CCSD(T) with a local approximation is embedded within more affordable levels of theory such as second-order Møller–Plesset perturbation theory (MP2). The remaining relaxation energy Erlx, zero-point vibrational energy EZPV and thermal contributions ET are treated through an ensemble of six widely used DFAs in DFT, enabling an (averaged) estimate with a corresponding error prediction. Within the RT contribution, R refers to the ideal gas constant, while T is the temperature.
