Physically Motivated Improvements of Variational Quantum Eigensolvers

Area of Science:

• Quantum Chemistry
• Quantum Computing

Background:

• The adaptive derivative-assembled pseudo-Trotter variational quantum eigensolver (ADAPT-VQE) is a promising method for electronic structure calculations.
• Noisy quantum devices present limitations for current quantum algorithms.

Purpose of the Study:

• To enhance the efficacy of ADAPT-VQE for quantum chemistry simulations.
• To address technological constraints in noisy quantum computing environments.

Main Methods:

• Optimizing state preparation without increasing computational cost.
• Guiding ansatz expansion for concise wave functions and faster convergence.
• Leveraging insights from electronic structure theory.

Main Results:

• Achieved shallower quantum circuits.
• Demonstrated reduced measurement requirements.
• Validated performance on H4 models and the water molecule.

Conclusions:

• Physically motivated strategies can significantly improve ADAPT-VQE efficiency.
• This work represents a notable advancement in quantum chemistry simulations.
• Enhanced ADAPT-VQE shows promise for practical applications in quantum chemistry.