Accurate quantum-centric simulations of supramolecular interactions

Area of Science:

• Quantum computing
• Computational chemistry
• Supramolecular chemistry

Background:

• Noncovalent interactions are crucial in chemistry and biology.
• Accurate simulation of these interactions is computationally demanding.
• Quantum computing offers a potential path to overcome these limitations.

Purpose of the Study:

• To perform the first quantum-centric simulations of noncovalent interactions.
• To investigate hydrophilic and hydrophobic interactions using a supramolecular approach.
• To assess the accuracy and scalability of quantum methods for chemical problems.

Main Methods:

• Utilized a sample-based quantum diagonalization (SQD) approach.
• Simulated potential energy surfaces (PES) of water and methane dimers on quantum processors.
• Employed 27- and 36-qubit circuits, and tested a 54-qubit experiment.

Main Results:

• Quantum simulations achieved remarkable agreement with classical methods (CASCI, CCSD(T)).
• Deviations were within 1 kcal/mol in equilibrium regions of the PES.
• Tested the limits of quantum methods for hydrophobic interactions.

Conclusions:

• Quantum computing shows significant promise for accurate chemical modeling.
• These advancements are critical for complex systems in biological, chemical, and pharmaceutical sciences.
• This work paves the way for future quantum applications in chemistry.