Simulating large molecules with large basis sets is a severe challenge for existing quantum computers. One way to solve this issue is to use fragmentation methods like fragment molecular orbitals (FMO). In this presentation, we will show how we implemented an FMO-quantum method to run on quantum devices using the IBM Qiskit framework to simulate multi-fragment molecules using unitary coupled cluster with singles and doubles (UCCSD) ansatz. The key features of the FMO-quantum approach are that it requires a much small number of UCCSD parameters and allows to efficiently parallelize calculations to run on distributed quantum computing systems.

Quantum implementation of FMO method

ACS Spring 2022

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