High Performance Quantum Emulation for Chemistry Applications with Hyperion

Abstract: The strategic demand for quantum hardware currently outpaces the availability of near-term devices, necessitating high-performance software emulators to validate novel protocols. We introduce Hyperion, a massively parallel, GPU-accelerated quantum emulator architected to bypass the classical memory walls inherent in strongly correlated quantum chemistry simulations. Hyperion leverages custom-optimized Sparse Matrix-Sparse Vector (SpMspV) kernels to natively accelerate exact matrix-vector multiplications, enabling strictly accurate State-Vector (SV) ADAPT-VQE simulations for up to 32 qubits on multi-node platforms. To scale beyond this hardware limit, we address the trade-off in pure Matrix Product State (MPS) emulators, where standard compression yields severe truncation errors and strict compression triggers intractable tensor rank explosions. We propose a novel partitioned emulation, namely the SV-MPS strategy: by routing non-interacting terms into an exact sparse SV core and delegating interacting terms to the MPS engine, this approach achieves emulation of 36 to 40 qubits with controlled approximations. This partitioning significantly reduces GPU resource requirements while maintaining robust accuracy across ADAPT-VQE iterations. Ultimately, Hyperion offers a high-fidelity platform dedicated to the development of new quantum algorithms for chemistry, enabling the modeling of realistic chemical systems at accuracies approaching the exact Full Configuration Interaction (FCI) / Complete Basis Set (CBS) limit.