Accurate quantum-centric simulations of intermolecular interactions.

Area of Science:

• Computational Chemistry
• Quantum Computing
• Molecular Interactions

Background:

• Non-covalent interactions are crucial in chemistry but challenging to model accurately due to their weak and dynamic nature.
• Current high-accuracy methods, relying on quantum mechanics, are computationally expensive and lack scalability.
• The potential of quantum computing to overcome these limitations for electronic structure calculations remains largely unexplored.

Purpose of the Study:

• To develop and present a quantum-centric simulation framework for non-covalent interactions.
• To assess the accuracy and scalability of quantum computing approaches for binding energy calculations.
• To lay the groundwork for future electronic structure calculations on quantum hardware.

Main Methods:

• Utilized a supramolecular approach for binding energy calculations.
• Employed sample-based quantum diagonalization (SQD) to simulate potential energy surfaces (PES).
• Benchmarked quantum simulations (27- and 36-qubit circuits) against classical computational chemistry methods.

Main Results:

• Quantum simulations achieved deviations within 1.000 kcal/mol compared to leading classical methods.
• Successfully simulated hydrogen bond and dispersion interactions in water and methane dimers.
• Explored the capabilities of quantum methods for dispersion interactions using a 54-qubit experiment.

Conclusions:

• Quantum computing can achieve state-of-the-art accuracy for non-covalent interaction simulations.
• The presented framework provides a viable pathway for quantum electronic structure calculations.
• This work demonstrates the potential of quantum-centric simulations to advance computational chemistry.