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Out of curiosity, how many qubits would you need to simulate the molecule of water?


To start, we'll neglect the bosonic degrees of freedom (the displacement of the atoms themselves) and look at only the fermionic DoF (the electrons).

Water has 8 electrons (which QC can treat exactly without any extra work) in a number of orbital. In general we need 2 qubits per orbital.

Most QC demonstrations so far were performed using so-called minimal basis sets, which have a small number of orbitals and thus give inaccurate results. A better approach would be to take a large orbital basis, do a classical relatively expensive Hartree-Fock calculation then use the orbitals from that to do the QC. This technique when done on classical computers is called MRCI (multi-reference configuration interaction) and is the gold standard in Quantum Chemistry.

So, provided we can pay the cost of doing a large orbital HF calculation (and we can do that for fairly large molecules), we can get pretty good result using n electrons in n orbitals MRCI. So production electronic calculations of water molecules would take about 16 qubits per molecule.

The more frustrating problem is that the number of electronic interaction terms is N^4 the number of orbitals so that we would very rapidly need extremely deep circuits which are not feasible without error correction (which involve using like 8 actual qubits for every calculation qubit). There are proposal to use plane wave basis sets (N^2 interactions) but then we need many more orbitals and thus many more qubits.

We are in practice very far from QC having a significant impact on real-life quantum chemistry. It's not at all clear that we'll ever be able to do QC on a molecule the size of a typical drug, let alone a protein.


Can QC simulate that?


QC cant do anything, it has no use cases. And that won't change. Except if you want to generate random numbers. that it can do.


Care to justify?


because Qbits are just random numbers. They want to make u believe that Qbits represent a range of values, which is true in theory, but in reality it's just a plain old single random number. So all QC calculation are basically random + random * random - random = ... random ofc. I think google it's only QC application was a program that generates some random hash. Other than that, QC hasnt done anything else, nor do i believe it can.

https://www.newscientist.com/article/2227490-googles-quantum...

Note, it turned out later that classical computers could still do this faster, so, another QC fail.


There’s many criticisms to be made about quantum computing but you don’t understand quantum mechanics at all.


really? How come reality keeps agreeing with me then? Where are these amazing quantum mechanics applications? U really believe in super position?? really? How long have they been working on QC? 50 years now? it never seems to work or be ready.. i wonder why.


I have no idea why you think reality agrees with you. I “believe” in superposition, entanglement, and the like because I’ve tested it myself in a lab with a six qubit quantum computer I built.


My point is that your quantum computer isnt able to do anything. It's junk, spewing out random data.


I think you should take a class or two on quantum mechanics before making assertions like these.



Nice example!




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