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You need an exponential increase in performance (power of N) to simulate an increasing number of molecules, while for quantum computers you may need only a polynomial increase in performance (power of 2).

So it's possible to simulate 25-qubit-level chemistry with a laptop, 50-qubit-level chemistry with a supercomputer, and 100-qubit-level simulation with a supercomputer is impossible and will be impossible for a very long time.

But going from a 50-qubit quantum computer to a 100-qubit one may take just 2 years (or 4, it doesn't really matter), and then another 2 years to get to 200 qubits, and so on. Quantum computers will solve chemistry problems in minutes that would otherwise have taken 100 years to simulate.




So what I'm asking is how does a quantum computer solve quantum chemistry problems? To make it concrete, say I want to calculate the band structure of a crystal using a quantum computer? What do I do? What kind of algorithms can the QC run that solves this problem faster/better than, say, a DFT code?

I don't think it's a given that just because I want to simulate a quantum mechanical system in some way, that a quantum computer is a useful tool. Or it might be, I don't know. I just don't think it's enough justification that there happens to be the word "quantum" in both the problem description and in the name of the computer.


Simulating quantum chemistry was one of the original motivations for quantum computers.

See this paper for an overview https://arxiv.org/pdf/1203.1331.pdf


Thank you, exactly what I was looking for!




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