I...don't...know...
http://en.wikipedia.org/wiki/Density_functional_theory
DFT stand for density functional theory, and it's a QM methods to evaluate the wave function for a large system by studying the electron distribution. I believe the solution is exact in a traditional QM context (EM and spin), but obviously, you have to do some approximation to solve it. I called it simulation because we use the result on kinetic monte carlo simulation after, but technically, DFT doesn't simulate anything.
DFT is actually heavy on the physics side, but when you're forced to use program such as Vasp or material studio to evaluate it, you end up doing what a chemist would do. I did swore to myself to never press a "run" button without understanding the underlying theory, but still, there is like 10 billions parameters that can be set to "correct" the simulations, and none make any sense to me. I'm not particularly fond of correction either...I would rather get something that converge toward the right answer.
Hydrogen diffusion in metal hydride metal (I think that's the name in english) is what I'm studying. I'm not exactly sure what classify as one, but that's not really important. All i have to do is modelize the diffusion for specific materials that are given to me by someone else.