Accelerating Quantum Computations of Chemistry Through Regularized Compressed Double Factorization

• DOI: 10.22331/q-2024-06-13-1371
• Publication Date: 2024-06-13T15:56:27Z
• Authors: Oumarou Oumarou; Maximilian Scheurer; Robert M. Parrish; Edward G. Hohenstein; Christian Gogolin
• Keywords: Hamiltonian (control theory)

We propose the regularized compressed double factorization (RC-DF) method to classically compute representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected quantum algorithms. find already for small systems 12 20 qubits, resulting NISQ measurement scheme reduces number bases by roughly a factor three shot count reach chemical accuracy six compared truncated (DF) we see order magnitude improvements over Pauli grouping schemes. demonstrate scalability our approach performing RC-DF on CpdI species cytochrome P450 58 orbitals using Hamiltonian cuts run time qubitization DF based algorithms almost in half even outperforms lambda parameters achievable tensor hypercontraction (THC) while at same reducing CCSD(T) energy heuristic an magnitude.