Parallel iQCC Enables 200 Qubit Scale Quantum Chemistry on Accelerated Computing Platforms Surpassing Classical Benchmarks in Ruthenium Catalysts

Seyyed Mehdi Hosseini Jenab, Brandon Henderson, Scott N. Genin

We introduce a parallel, GPU-accelerated implementation of the iterative qubit coupled cluster (iQCC) method that overcomes the exponential growth of the transformed Hamiltonian --…