I was wondering if there are any Theoretical & Computational Chemistry (MM, QM) codes or publications out there that are based primarily on the Julia programming language?


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It's an entire programming language with a large community, so it's pretty much impossible to dig up all examples of its usage in these fields, but I can point to a few resources to get you started. These are ones that come to mind, but note I'm not a theoretical or quantum chemist so I am not very familiar with this area.

  • QuantumOptics.jl has a community around QO modeling and research.
  • DiffEqBiological.jl is a chemical reaction network DSL for SDEs, ODEs, and continuous-time Markov chains.
  • Molly.jl is a molecular dynamics engine.
  • HomotopyContinuation.jl is made by a bunch of chemists IIRC for fast bifurcation analysis on polynomial systems.
  • Yao.jl is for quantum algorithms.

Lots of publications that use Julia cite the Julia paper (but not all of course), so a Google Scholar citation search might be helpful with this as well.

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    $\begingroup$ For future readers, this question was also asked/answered near simultaneously on Matter Modeling SE $\endgroup$
    – Tyberius
    Nov 11, 2021 at 16:57

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