Accurate quantum-centric simulations of supramolecular interactions

TL;DR

This paper demonstrates the first quantum-centric simulations of noncovalent supramolecular interactions, achieving high accuracy with quantum processors and paving the way for advanced modeling in chemistry and biology.

Contribution

It introduces a quantum-centric approach using sample-based quantum diagonalization for simulating noncovalent interactions, validated on quantum hardware with promising results.

Findings

Quantum simulations agree within 1 kcal/mol of classical methods.

Simulations successfully modeled water and methane dimers.

Quantum methods scaled to 54 qubits for complex interactions.

Abstract

We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic interactions, respectively, with a sample-based quantum diagonalization (SQD) approach. Our simulations on quantum processors, using 27- and 36-qubit circuits, are in remarkable agreement with classical methods, deviating from complete active space configuration interaction (CASCI) and coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) within 1 kcal/mol in the equilibrium regions of the PES. Finally, we test the capacity limits of the quantum methods for capturing hydrophobic interactions with an experiment on 54 qubits. These results mark significant progress in the application of quantum computing to chemical problems, paving the way for more accurate modeling of noncovalent interactions in complex systems critical to the biological, chemical and pharmaceutical sciences.