Estimating Phosphorescent Emission Energies in IrIII Complexes Using Large‐Scale Quantum Computing Simulations. (10th March 2022)

• Record Type: Journal Article
• Authors: Genin, Scott N.; Ryabinkin, Ilya G.; Paisley, Nathan R.; Whelan, Sarah O.; Helander, Michael G.; Hudson, Zachary M.
• Is Part Of: Angewandte Chemie. Volume 134:Number 19(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-03-10
• Subjects: Light-Emitting Diodes -- Phosphorescence -- Quantum Advantage -- Quantum Computing -- In Silico Material Design; Chemistry -- Periodicals; 540
• DOI: 10.1002/ange.202116175
• Languages: English
• ISSNs: 0044-8249

Abstract

Abstract: Here we calculate T1 →S0 transition energies in nine phosphorescent iridium complexes using the iterative qubit coupled cluster (iQCC) method to determine if quantum simulations have any advantages over classical methods. These simulations would require a gate‐based quantum computer with at least 72 fully‐connected logical qubits. Since such devices do not yet exist, we demonstrate the iQCC method using a purpose‐built quantum simulator on classical hardware. The results are compared to a selection of common DFT functionals, ab initio methods, and empirical data. iQCC is found to match the accuracy of the best DFT functionals, but with a better correlation coefficient, demonstrating that it is better at predicting the structure–property relationship. Results indicate that the iQCC method has the required accuracy to design organometallic complexes when deployed on emerging quantum hardware and sets an industrially relevant target for demonstrating quantum advantage. Abstract : The iterative qubit coupled cluster (iQCC) quantum method was used to calculate T1 →S0 transition energies in phosphorescent Ir III complexes. These simulations would require a gate‐based quantum computer with at least 72 logical qubits. iQCC is found to match the accuracy of the best DFT functionals studied, setting an industrially relevant target for demonstrating quantum advantage.