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Worried about Eng Masters using Density Functional Theory and Career Flexibility

  1. May 30, 2012 #1
    I just finished my undergrad in Chem Eng and am very interested in energy field ( I was thinking of doing something with battery and storage systems as it is closest to my field). I was recently offered a masters in MSE for possibly working on battery materials using Density Functional Theory (the topic isn't locked down yet but the lab uses DFT for modeling).

    I have recently become very worried about job prospects with such a specialization as DFT is very theoretical and I think most people end up in postdoc and heavy academic research (all theoretical). I was wondering what are possibilities of employment in industry or rather will I be able to get jobs which do not require DFT modeling but are more general modeling or design. Ideally I was hoping this would be good and interesting experience but I could work in energy field designing systems or batteries at any level without just very theoretical materials focused DFT modeling.

    How easy would it be to still get a general chem or systems jobs. I would hope employer recognizes DFT means I can do good modeling and would allow me to do modeling (in still related energy field) but which doesn't necessarily use DFT. Basically how easy is it to move around in different technical aspects of a field and also is it possible to still get a more basic general job which would be given to an undergrad if need be? Thanks in advance for any advice.
  2. jcsd
  3. May 30, 2012 #2


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    To be frank: From what you describe, DFT is not something you "specialize in". DFT as used in applied research (both in chemsitry and elsewhere) is just a blackbox electronic structure tool, and for the DFT part of the applications, all you need to know is:
    (1) under which circumstances which kind of DFT will give you right or wrong answers (and in particular, you need to know when dealing with a system where no DFT will give the right answer for the right reason), and
    (2) which computer program to apply for which kind of system (different programs have different strengths and weaknesses).

    Both of those questions are not something you need several years of training for to answer. Indeed, in almost all kinds of chemistry, such kinds of calculations are done by the experimentalists themselves nowadays, with no input from "real" theory people.
    If you are worried about job prospects, going into theoretical chemistry as main subject is likely not a good idea, especialy if you do not have a strong theoretical and programming background. If you are still are intrested in theory, try to go for an experimental subject where you do some theory on the side. This still allows you to sell yourself as a person who knows everything about some subject, from experiment to theory.
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