Hi all,
In DFT calculation, we can obtain a lot of information about properties of chemical compound, such as electronic properties, optical properties, magnetical properties, defect properties, vibrational properties, etc .... many properties and some analysis (DoS, NPO, Fermi level), but my background is not good.
So, anybody can recommend me any good book to understand the output file (is it about solid state physics)?
And, herein, if I want to predict the reaction between reagent A and B, what calculation can help me? QM or MM or QM/MM?
Thanks all!