Hello all!!
I am a Chemical Engineer and my work requires some DFT calculations. However, I am totally unaware of what is DFT? Where to use it? and How to use it? Can somebody suggest to me how to begin the learning on DFT in-detail i.e., from scratch? Any resources and insights would be helpful!!
Thanks and regards
Kieron Burke's classic is also recommendable:
Article The ABC of DFT
Full PDF: https://dft.uci.edu/doc/g1.pdf
It basically refers to calculations of the behaviour of the electron gas in solids.
Gradually people have written codes to deal with this, that must be available
in Condensed matter circles; theorists, who run programs.
Called Density Functional Theory.
It is a further enhancement of the Hartree Fock method of calculations since it includes the correlation term added to the total energy. If you want to start with I think you should read the previously mentioned book ABC DFT. Moreover, you have to determine which software you are going to work with and read the manual in parallel to your identification of the theory.