Can today’s quantum algorithms be used in everyday simulation workflows? In a new preprint, we connect the quantum chemistry solvers of Qiskit Nature with the Atomic Simulation Environment (ASE).

This makes it possible to use the variational quantum eigensolver (VQE) and its adaptive variant ADAPT-VQE not only for ground-state energies, but also for geometry optimisation, vibrational frequencies and molecular dynamics, all through ASE’s familiar calculator interface. Combined with machine learning acceleration, this opens a practical path towards hybrid quantum–classical atomistic simulations.