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Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion
Miroslav Urbanek1, Daan Camps1, Roel Van Beeumen1
1Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Abstract:
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion (Takeshita, T.; Phys. Rev. X 2020, 10, 011004, 10.1103/PhysRevX.10.011004) can achieve full basis accuracy for hydrogen and lithium dimers, comparable to simulations requiring 20 or more qubits. We developed an approach to minimize the impact of experimental noise on the stability of the generalized eigenvalue problem, a crucial component of the quantum algorithm. In addition, we were able to obtain an accurate potential energy curve for the nitrogen dimer in a quantum simulation on a classical computer.
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