A Hybrid Quantum Computing Method for UV-Vis Spectroscopy of Solvated Molecules at Room Temperature

Area of Science:

• Quantum Computing
• Computational Chemistry
• Spectroscopy

Background:

• Accurately calculating electronic transitions in solvated molecules is crucial for understanding chemical processes.
• Traditional methods often struggle with computational cost or accuracy when including solvent effects.

Purpose of the Study:

• To develop a quantum computing approach for including solvent effects in electronic transition calculations.
• To validate the accuracy and robustness of the proposed method against classical computations and experimental data.

Main Methods:

• Employed the subspace-search variational quantum eigensolver (SSVQE) algorithm to compute ground and excited state energies.
• Integrated the average solvent electrostatic configuration (ASEC) model to account for solvent electrostatic contributions at room temperature.
• Validated results against complete active space configuration interaction (CASCI) calculations.

Main Results:

• The ASEC-SSVQE method accurately accounts for solvent effects on electronic state energies.
• The quantum algorithm correctly describes the gas-liquid shift of electronic transitions, showing semiquantitative agreement with classical and experimental results.
• Demonstrated the robustness of the solvation model when combined with quantum algorithms.

Conclusions:

• The developed ASEC-SSVQE method enables accurate spectroscopic property calculations for solvated molecules using quantum computing.
• This approach is suitable for noisy intermediate-scale quantum devices, paving the way for studying complex molecular systems.
• The inclusion of thermodynamic effects in quantum calculations of solvation is now feasible.