I want to conduct DFT modelling using SIESTA for my gas-solid adsorption system. The software will be provided by my university. I want to begin learning. Can anyone suggest me where to begin?
If you don’t have any experience with DFT, I would suggest you also include some reading of the seminal Kohn-Sham papers and the original SIESTA method paper. It is important to know what the codes are doing and not use them as black boxes.