Quantum computing has received a lot of press in recent years. However it has to be realized that quantum computers are at a stage of development that is analogous to digital computers in the 1940s. In principle, quantum chemistry algorithms, in particular full configuration interaction (CI), could be reduced from an exponential cost in the number of orbitals to a polynomial cost. Work is currently underway to explore new algorithms and to test calculations on very small molecules using current hardware. None of this is straightforward!

Challenges of using quantum computers for quantum chemistry

2019 Fall National Meeting

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