How Can Yambo Be Integrated into Catalytic Research?
Yambo can be integrated into catalytic research through the following steps: 1. Initial DFT Calculations: Perform ground-state calculations using a suitable DFT code to obtain the electronic structure of the catalyst. 2. Transition to Yambo: Use the results from DFT calculations as input for Yambo. 3. Excited-State Analysis: Employ Yambo to calculate the excited-state properties, such as quasiparticle energies and optical spectra. 4. Data Interpretation: Analyze the results to understand how electronic excitations affect catalytic activity and stability. 5. Experimental Correlation: Compare computational results with experimental data to validate the models and refine the catalyst design.
