Resource-Efficient Quantum Circuits for Molecular Simulations: A Case Study of Umbrella Inversion in Ammonia
2024 16th International Conference on COMmunication Systems & NETworkS (COMSNETS)(2023)
摘要
We conducted a thorough evaluation of various state-of-the-art strategies to
prepare the ground state wavefunction of a system on a quantum computer,
specifically within the framework of variational quantum eigensolver (VQE).
Despite the advantages of VQE and its variants, the current quantum
computational chemistry calculations often provide inaccurate results for
larger molecules, mainly due to the polynomial growth in the depth of quantum
circuits and the number of two-qubit gates, such as CNOT gates. To alleviate
this problem, we aim to design efficient quantum circuits that would outperform
the existing ones on the current noisy quantum devices. In this study, we
designed a novel quantum circuit that reduces the required circuit depth and
number of two-qubit entangling gates by about 60
of the ground state energies close to the chemical accuracy. Moreover, even in
the presence of device noise, these novel shallower circuits yielded
substantially low error rates than the existing approaches for predicting the
ground state energies of molecules. By considering the umbrella inversion
process in ammonia molecule as an example, we demonstrated the advantages of
this new approach and estimated the energy barrier for the inversion process.
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关键词
variational quantum eigensolver,symmetric double minima potential,umbrella inversion,active space,ansatz
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