<i>Digital Twin: A Theorist’s Playground for APXPS and Surface Science</i>

The concept of Digital Twin originally came from the industry, which was referring to a “digital copy of the physical asset.” The ambitious attempt here is to construct a virtual laboratory infrastructure to solve a variety of technical challenges in data acquisition, control, analysis, and model-driven interpretation. The digital twin is expected to faithfully mimic facilities, including automated workflows with continuous updates from real experiments, which would eventually augment the experimentalists' decision making and execution of optimal experimental strategies to drive physical knowledge acquisition for user facilities. As daunting as it sounds, I will explain the challenges along with the milestones: 1) developing physically accurate quantum chemistry methods that improve the numerical accuracy of XPS binding energy (BE) calculation; 2) realizing that a central piece of chemical reaction network (CRN) is universal in the chemical systems of interest, such as reactors and heterogeneous catalysis 3) sharing a user-friendly, natural chemical language syntax Digital Twin v.01 software package, which we welcome collaboration and feedback in any form.