Quantum Simulation of Molecules in Solution

Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in the gas phase. Molecules in liquid solution are, however, most relevant for chemistry. Continuum solvation models represent a good compromise between computational affordability and accuracy in describing solvation effects within a quantum chemical description of solute molecules. In this work, we extend the variational quantum eigensolver to simulate solvated systems using the polarizable continuum model. To account for the state dependent solute-solvent interaction we generalize the variational quantum eigensolver algorithm to treat non-linear molecular Hamiltonians. We show that including solvation effects does not impact the algorithmic efficiency. Numerical results of noiseless simulations for molecular systems with up to 12 spin-orbitals (qubits) are presented. Furthermore, calculations performed on a simulated noisy quantum hardware (IBM Q, Mumbai) yield computed solvation free energies in fair agreement with the classical calculations.

Automated summary

This work extends the variational quantum eigensolver to simulate solvated systems on quantum computers. The algorithm is generalized to treat non-linear molecular Hamiltonians in order to account for the solute-solvent interaction. The results show that including solvation effects does not impact the algorithmic efficiency. Noiseless simulations and calculations on simulated noisy quantum hardware yield computed solvation free energies in fair agreement with classical calculations.