Quantum simulation of molecules in solution
Quantum chemical calculations on quantum computers have been focused mostly
on simulating molecules in 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.
Here we report on the extension of the Variational Quantum Eigensolver to
solvated systems, using the Polarizable Continuum Model. We show that
accounting for solvation effects does not impact the algorithmic efficiency.
Numerical results of noiseless simulations for molecular systems with up to
twelve spin-orbitals (qubits) are presented. Furthermore, calculations
performed on a simulated quantum hardware (IBM Q Mumbai), thus including noise,
yield computed solvation free energies in fair agreement with the classical
calculations without the inclusion of any error mitigation protocol.
Davide Castaldo Soran Jahangiri Alain Delgado Stefano Corni