Coarse grained intermolecular interactions on quantum processors

TL;DR

This paper introduces a coarse-grained quantum algorithm for modeling weakly-bound intermolecular interactions, demonstrating its effectiveness on IBM quantum processors and enabling direct simulation of Van der Waals forces.

Contribution

It develops a novel coarse-grained variational quantum algorithm tailored for weakly interacting molecules, with linear qubit scaling and favorable measurement complexity.

Findings

Successfully demonstrated on IBM quantum hardware

Capable of resolving dispersion energies and Van der Waals interactions

Applicable to systems with anharmonic potentials and larger oscillators

Abstract

Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound intermolecular and non-covalently bonded regime however has remained largely unexplored. In this work, we develop a coarse-grained representation of the electronic response that is ideally suited for determining the ground state of weakly interacting molecules using a VQA. We require qubit numbers that grow linearly with the number of molecules and derive scaling behaviour for the number of circuits and measurements required, which compare favourably to traditional variational quantum eigensolver methods. We demonstrate our method on IBM superconducting quantum processors and show its capability to resolve the dispersion energy as a function of separation for a pair of non-polar molecules - thereby establishing a means by which quantum computers can model Van der Waals interactions directly from zero-point quantum fluctuations. Within this coarse-grained approximation, we conclude that current-generation quantum hardware is capable of probing energies in this weakly bound but nevertheless chemically ubiquitous and biologically important regime. Finally, we perform experiments on simulated and real quantum computers for systems of three, four and five oscillators as well as oscillators with anharmonic onsite binding potentials; the consequences of the latter are unexamined in large systems using classical computational methods but can be incorporated here with low computational overhead.