Measurement-efficient ADAPT-VQE with the SOAP parameter optimizer.

Area of Science:

• Quantum Computing
• Computational Chemistry
• Quantum Algorithms

Background:

• Near-term quantum devices offer potential for simulating complex chemical systems.
• The adaptive derivative-assembled pseudo-Trotter ansatz variational quantum eigensolver (ADAPT-VQE) is a key algorithm for this purpose.
• ADAPT-VQE faces challenges due to extensive measurement requirements, necessitating efficient optimizers.

Purpose of the Study:

• To evaluate the effectiveness of the sequential optimization with an approximate parabola (SOAP) optimizer for enhancing the ADAPT-VQE algorithm.
• To assess the performance of SOAP in calculating molecular energies using classical simulations.
• To demonstrate a strategy for reducing the measurement overhead of ADAPT-VQE.

Main Methods:

• Utilized the ADAPT-VQE algorithm in conjunction with the SOAP optimizer.
• Performed classical simulations of molecular energy calculations using the TenCirChem software.
• Tested SOAP's performance across various ADAPT-VQE ansatz element pools.

Main Results:

• The SOAP optimizer demonstrated significant efficiency and robustness when applied to ADAPT-VQE.
• SOAP proved effective in calculating molecular energies, mitigating ADAPT-VQE's measurement demands.
• The optimizer's performance was consistent across different ansatz element pools.

Conclusions:

• The SOAP optimizer is a powerful tool for improving ADAPT-VQE performance in quantum chemistry.
• This approach offers a practical strategy to overcome the substantial measurement requirements of ADAPT-VQE.
• The findings pave the way for more efficient quantum simulations of chemical systems on near-term devices.