Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators.

Area of Science:

• Quantum chemistry
• Quantum computing
• Computational physics

Background:

• Accurate preparation of molecular ground states is crucial for quantum chemistry simulations.
• Existing methods face challenges in scalability and efficiency for complex molecules.

Purpose of the Study:

• To develop an optimal control method for preparing molecular ground states using quantum simulation.
• To ensure the method utilizes only intrinsic molecular interactions for favorable scaling.

Main Methods:

• Parameterization of molecular evolution based on the molecular Hamiltonian.
• Implementation using digital quantum processor emulation (up to 16 qubits).
• Comparison with variational quantum algorithms and state-of-the-art literature methods.

Main Results:

• Achieved chemical accuracy in preparing molecular ground states.
• Demonstrated evolution times approaching quantum mechanical limits.
• Showcased algorithmic scaling comparable to adaptive variational Ansatz strategies.

Conclusions:

• Optimal control offers an efficient and scalable approach for quantum ground state preparation.
• The method is suitable for both quantum simulators and digital quantum processors.
• Applicable to molecules with varying degrees of electron correlation.