Modeling Singlet Fission on a Quantum Computer

Area of Science:

• Quantum computing
• Computational chemistry
• Materials science

Background:

• Singlet fission is a promising mechanism for enhancing solar cell efficiency.
• Accurate theoretical prediction of singlet fission candidates is computationally challenging for classical computers.

Purpose of the Study:

• To demonstrate a practical application of quantum computing for investigating singlet fission.
• To model the linear H4 molecule as a simplified system for singlet fission studies.

Main Methods:

• Utilized quantum computing to estimate Hamiltonian moments for energy calculations.
• Employed the Peeters-Devreese-Soldatov energy functional.
• Implemented strategies to reduce measurement requirements: qubit tapering, measurement optimization, and parallel operations on Quantinuum H1-1 hardware.

Main Results:

• Achieved energetic results that meet the requirements for singlet fission.
• Demonstrated excellent agreement between quantum calculations and exact transition energies.
• Showcased superior performance compared to computationally feasible classical methods.

Conclusions:

• Quantum computing offers a viable and powerful approach for studying complex chemical processes like singlet fission.
• The developed quantum computational methods provide accurate energetics for singlet fission candidates.
• This work paves the way for using quantum computation in the discovery of new materials for energy applications.