Does anyone know how to learn density functional theory (DFT) for photocatalytic or adsorptive pollutant degradation and removal, such as the removal of methylene blue by TiO/G-C3N4 composite? Could you please provide the requisite references and software?
Dear Amir,
there are some excellent books about self-learning DFT:
1. Density Functional theory: A practical introduction, by David Sholl&Janice Steckel. It comes with computational examples as well.
Another a very good book is:
2.Computational chemistry: A practical guide for applying techniques to real-world problems, by David Young.
Alternativekly you can chose one of the following courses too:
- MIT OpencourseWare: Look for materials on quantum mechanics&Comput. Chemistry.
-- Udemy&Coursera offer free quantum chemistry &DFT that can be useful as well.
--- DFT Summer school by Psi-K: Many videos with appropriate examples are available online.
Available (some of them are open-source) are available in the web, but you can check in WIkipedia:
VASP (most powerful), Quantum Espresso (widely used in academic research, I use this; it's free), Gaussian (mostly for chamical&biochemical systems), CP2K (open--source too!) and CASTEP.
Hope it helps! :}
