Quantum simulation of molecules in solution

Abstract

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.

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• A Hybrid Quantum Computing Pipeline for Real World Drug Discovery
• Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
• The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
• Optimization strategies in WAHTOR algorithm for quantum computing empirical ansatz: a comparative study
• Self-consistent Quantum Linear Response with a Polarizable Embedding environment
• Solvent distribution effects on quantum chemical calculations with quantum computers
• Ultracold Interactions between Ions and Polar Molecules