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?

  • $\begingroup$ 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 at 23:13

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.

| cite | improve this answer | |

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.