Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method.

Area of Science:

• Quantum Computing
• Quantum Chemistry
• Computational Science

Background:

• Quantum computing offers transformative potential for quantum chemistry.
• Current quantum hardware limitations (coherence times, gate fidelities, connectivity) restrict algorithm implementation.
• Noise-resilient solutions are crucial for advancing quantum chemistry on current devices.

Purpose of the Study:

• To propose and validate an explicitly correlated Ansatz based on the transcorrelated (TC) approach.
• To address hardware limitations by reducing resource requirements for accurate quantum chemistry calculations.
• To demonstrate the feasibility of the TC method on existing noisy quantum hardware.

Main Methods:

• Developed an explicitly correlated Ansatz using the transcorrelated (TC) method.
• Transferred electron correlations directly into the Hamiltonian without approximation.
• Implemented and tested the TC approach on quantum hardware for molecular calculations.

Main Results:

• The TC approach enables shallower quantum circuits and improves convergence to the complete basis set limit.
• Achieved chemical accuracy for molecular energies using smaller basis sets and fewer qubits.
• Experimental results on hydrogen dimer and lithium hydride validated the method's accuracy and efficiency.

Conclusions:

• The transcorrelated (TC) method significantly reduces resource requirements for quantum chemistry.
• This approach paves the way for accurate quantum chemistry calculations on current and near-term quantum hardware.
• The TC method offers a viable path to overcome hardware limitations in quantum computation for chemistry.