Generation of Polarized Hamiltonians on Classical Computers for Simulating Open Quantum Systems with NISQ Devices*

Simulating steady-state charge flow in molecular systems on classical computers presents significant challenges, while quantum computing offers a promising alternative for simplifying these complex calculations. Our project focuses on the current-carrying steady states of alloxazine-doped DNA and Oligophenylethynylene-sulfurmethyl (OPE-SMe) systems. This contribution highlights the process of obtaining environmentally polarized Hamiltonians that will be utilized in noisy intermediate-scale quantum (NISQ) devices by our collaborators.

THF-solvated OPE-SMe and Alloxazine-doped DNA systems in aqueous solution have been parameterized using Tinker and relaxed using polarizable molecular dynamics, with quantum mechanics/molecular mechanics (QM/MM) calculations performed using Gaussian (HF/STO-3G basis set) and AMOEBA. All QM/MM calculations are carried out using LICHEM (Layered Interacting CHEmical Models) software, which integrates Gaussian 16 and Tinker. Molecular Hamiltonians were generated using Qiskit Nature. To address challenges in qubit representation for fermionic systems, active space transformers are employed, improving computational efficiency and scalability for NISQ simulations.