I originally asked this on Physics.SE but was suggested to ask here instead.

I'm a high school student interested in material simulation. I want to do a project involving density functional theory to simulate the molecular structure of a many-atom monomer (I am thinking about an aramid like Kevlar). I want to be able to simulate certain properties of many molecules like this. I have an abstract proposal with more specific details, but am not sure how to move forward from a software/simulation standpoint.

I would appreciate any training material or links on python for density functional theory, as well as learning more about the tool and practicality of my idea in general.

Of course, I am not an expert and don’t know how feasible this actually is, so I am willing to make some adjustments to my idea.

I am also looking for ways to find more granular guidance with the above.

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    $\begingroup$ Could you make a detailed list of the molecular properties that you want to study? This is pivotal for determining which software suits you best. Besides, maybe you already know that, but a density functional theory project like this probably does not involve any coding, except for writing a few short scripts for batch processing of input/output files; you can use Python for the latter, but Python will probably not be part of the "real" calculation. The real calculation is done by quantum chemistry programs that are written by others, and you just need to prepare the input files. $\endgroup$
    – wzkchem5
    Commented Feb 13, 2023 at 10:12
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    $\begingroup$ This question, as well as the prior questions linked in that post, should be a good starting point. $\endgroup$
    – Tyberius
    Commented Feb 13, 2023 at 13:11
  • $\begingroup$ @Tyberius Regarding this part: "I am looking for someone who will be able to guide me with the above" perhaps we could repurpose this room to be called "Guidance and Consulting" or something like that. There have been other high school students that have needed this type of "1-on-1" help, for which someone writing a "final answer" on the main site, will probably just be returned with follow-up questions in comments. Also here we had a $\endgroup$ Commented Feb 13, 2023 at 17:17
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    $\begingroup$ user ask for this type of 1-on-1 consulting to setup a compute cluster for scientific research. There have also been others that asked for which type of hardware to buy, in which the 1-on-1 chat would be better than trying to find out everything the user wants to know in comments, then answering all of that with just one "final answer". We also had people at Quantum Computing ask for similar things in the past. @Rao the following answer might also be helpful: mattermodeling.stackexchange.com/q/1056/5 but once the chat room gets set up we can talk more there. $\endgroup$ Commented Feb 13, 2023 at 17:22

2 Answers 2


I'm happy to hear that you've chosen Matter Modeling for your high school project!

You also said:

I am also looking for ways to find more granular guidance with the above.

For guidance, it would work better in a chat room such as our Python room (the same room in which the discussion with the above-mentioned high school student took place, which lead to their successful completion of their DFT/Hartree-Fock project in Python). Please feel free to ping anyone you see there by typing @ followed by their name. For example if you would like to ping me, just type @NikeDattani following by a greeting like "hello", and I'll come and try to give you some guidance!


We used to use VASP in our University for pedagogical reasons, but if you want to write your own DFT code from scratch, well that has cost some of us a few years of College. It is tedious and long.

IF you want to get into the topic (since you mention you are a high school student yourself) i would suggest to start with a self-study course in actual Linear Algebra + Numeric Linear algebra and Matrix factorization. A good example book would be the one titled the same from author Tom Lyche (it is what i used to use in Uni). Then move to Solid Matter theory later.

You can alternatively use dftFit which is a Python Module: https://pypi.org/project/dftfit/

  • $\begingroup$ The answer is written from a personal standpoint, and lacks concrete answer to the question by OP $\endgroup$ Commented Feb 15, 2023 at 10:29
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    $\begingroup$ 1) Considering that VASP is commercial, cost a few 1000s $, it is not the best choice for a high-school student to get started. 2) Coding DFT from linear algebra is also a rather long journey fior a high school project. 3) dftFit is a program to fit forcefields, sounds rather unrelated to the question. Please, try to focus more on the question and give realistic advice. $\endgroup$
    – Greg
    Commented Feb 15, 2023 at 12:49

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