Planning to set up a small research group here at my university to do some DFT/MD work and I'm looking for a nice setup that will cater to that. Will be asking for funding from the university or from a local government agency. Any suggestion for PC or cluster specifications that will be bang for buck? We're hoping to start with some novel materials research like with lead-free hybrid perovskites and moving on to other endeavors such as doing theoretical sensing studies.

  • $\begingroup$ Related post: mattermodeling.stackexchange.com/questions/7151 $\endgroup$
    – Tyberius
    Jun 7, 2023 at 15:22
  • $\begingroup$ What is the budget range, and how many group members will there be? $\endgroup$ Jun 7, 2023 at 15:51
  • $\begingroup$ Does this answer your question? Suggestions on personal computers for matter modeling $\endgroup$ Jun 7, 2023 at 19:19
  • $\begingroup$ @NikeDattani - Small group, 2 to 3 people for now, including me. Initial funding might just be 3k to 5k USD. So I guess that's small of a budget for a cluster, so I guess specs for a powerful enough desktop PC would do. $\endgroup$
    – tumblewush
    Jun 8, 2023 at 0:40
  • $\begingroup$ Thanks for the thread, Tyberius, really helped. I guess I just need some recommendations based on the budget I mentioned above. $\endgroup$
    – tumblewush
    Jun 8, 2023 at 0:42


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