A reproducible, benchmark-first quantum chemistry pipeline that turns molecular geometries into qubit Hamiltonians and runs exact vs VQE/ADAPT-VQE (plus optional QM/MM point-charge embedding) using Qiskit / Qiskit Nature
computational-chemistry quantum-computing quantum-chemistry electronic-structure qiskit variational-quantum-eigensolver adapt-vqe qm-mm-molecular-dynamics-simulation qubit-hamiltonian
-
Updated
Feb 27, 2026 - Python