It might be a very basic question, but can somebody please put some light that what is the advantage of using Density Functional Theory (DFT) over tight-binding approximation or vice- versa?
Thanks in advance!
Usually, tight-binding refers to using only a valence electron basis set although you have to be careful because in the literature it is also sometimes used to sum up other approaches.
If we talk about the "pure valence electron" version, of course it costs less to calculate something with it but of course effects that involve the lower electrons are cut off. So DFT, assuming you use a proper functional, should give a higher accuracy at the cost of more time.
But please really be careful, what a person talks about when they say "tight binding" since, as I said, people sometimes mean different things by that (some also use it like a synonym for Hartree-Fock).
Usually, tight-binding refers to using only a valence electron basis set although you have to be careful because in the literature it is also sometimes used to sum up other approaches.
If we talk about the "pure valence electron" version, of course it costs less to calculate something with it but of course effects that involve the lower electrons are cut off. So DFT, assuming you use a proper functional, should give a higher accuracy at the cost of more time.
But please really be careful, what a person talks about when they say "tight binding" since, as I said, people sometimes mean different things by that (some also use it like a synonym for Hartree-Fock).
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