3 ms·
I actually never read that quote before, thanks. I'm a 1st year M. Sc. student in a theoretical chemistry group. Although most members in the group do DFT, I do
by chm 13y ago
I actually never read that quote before, thanks. I'm a 1st year M. Sc. student in a theoretical chemistry group. Although most members in the group do DFT, I don't. My knowledge of the literature extends to some Perdew, Yang, HK and KS.
- selimthegrim 13y agoWhat do you do then? H-F? In any case, do not just stick to DFT. I can't emphasize enough how essential a book like Negele and Orland is to make yourself useful in dealing with strongly correlated systems -- running codes on these things is going to fail badly in terms of results deliverables useful to experimentalists or for further theory unless you can do some model building yourself. Way too many of these groups turn out people whose only skill is running ABINIT or VASP or QUANTUM-ESPRESSO or maybe writing some multi-threaded FORTRAN if they're lucky (shudder). Endeavor to make contact with developments in modern condensed matter theory (it doesn't have to be holography or AdS or anything that hardcore, just get used to the idea of a field as something other than what a plow goes into)
- chm 13y agoThe project I was assigned requires only Hückel level theory, for the moment. I'm concerned with molecular electronics, specifically trying to use CAPs (complex absorbing potentials) to model conduction through aromatic molecules. Thanks for the recommendation. The group I'm in is definitely focused on method development. Calculations are mostly done on atoms and diatomic molecules to benchmark the functionals.
- selimthegrim 13y agoYou may want to have a look at some of Jorge Hirsch's papers on complex aromatics and ring currents. The guy is a bit of crackpot on superconductivity, but what he says on aromatics might be of interest to you.