What are some of the biggest open-questions / challenges in Condensed Phase theory and computation? What efforts are being done to answer them?

I realize Condensed Phase chemistry is a huge field, but there must be those questions that "everyone knows" are still open (e.g. Room-Temperature Superconductivity in Condensed Matter Physics, functional Spintronic devices).

I am thinking there are some challenges in really predicting reactions in complex environments... any references a beginner should look at?

  • 1
    $\begingroup$ Since condensed phase chemistry is not an often-used term (since chemistry is not changing fundamentally in condensed phases), it may be useful to clarify what do you mean by it. Are we talking about simulation with periodic boundary conditions on chemical systems? $\endgroup$
    – Greg
    Nov 23, 2020 at 23:13
  • $\begingroup$ Good point @Greg . I am asking in general what are some of the biggest open challenges in modeling chemical processes in condensed phases, solids, liquids. I chose the term "chemistry" with a feeling that there might be some interesting stuff going on in predicting chemical reactions in solution or under complex environments (like in a cavity). $\endgroup$
    – epalos
    Dec 3, 2020 at 22:20
  • $\begingroup$ I would recommend focusing on a smaller field. 1) Chemistry is not just chemical reactions. 2) Vast majority of chemistry is happening in condensed phases, so your question covers almost all chemistry. 3) Liquids, electrolytes, solids (molecular? ionic? metal?), surfaces, confined spaces ... pose very different challenges. Some of these related, and can be interesting question, but again, some focus would help. $\endgroup$
    – Greg
    Dec 4, 2020 at 1:32

1 Answer 1


The Monte Carlo Sign Problem

For classical systems, Monte Carlo works extremely well. Quantum Monte Carlo is very powerful, but there are many interesting systems that suffer from the sign problem, which makes Monte Carlo exponentially hard.

Rather than discuss this in detail here, see the discussion on the sign problem on the physics SE.


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