Researchers from the Tokyo University of Science, including Yuhei Tachi, Akihiko Arakawa, Taisei Osawa, Masayoshi Terabe, and Kenji Sugisaki, have made strides in developing a quantum computing method to accurately calculate intermolecular interaction energies. Their work, published in the journal Physical Chemistry Chemical Physics, focuses on a resource-efficient approach using quantum phase estimation algorithms, which could significantly benefit the energy industry by improving our understanding of molecular interactions.
The team’s research centers on the accurate computation of non-covalent, intermolecular interaction energies, which are crucial for understanding various chemical phenomena. Quantum computers are expected to accelerate these calculations, but current quantum computers are noisy and of intermediate scale. Therefore, developing theoretical frameworks that can work on fault-tolerant quantum computers is a pressing issue.
The researchers explored the implementation of the quantum phase estimation-based complete active space configuration interaction (QPE-CASCI) calculations. They used the second-order Møller–Plesset perturbation theory (MP2)-based active space selection with Boys localized orbitals to enhance efficiency. Through numerical simulations of QPE for the supramolecular approach-based intermolecular interaction energy calculations of the hydrogen-bonded water dimer, they achieved accurate predictions with an error of just 0.02 kcal mol⁻¹ relative to the CASCI result.
The study also presented preliminary results on quantum circuit compression for QPE, aiming to reduce the number of two-qubit gates and depth. This compression could make the algorithm more efficient and practical for real-world applications.
For the energy industry, this research could lead to more accurate simulations of molecular interactions, which are essential for developing new materials and processes. For instance, understanding intermolecular interactions can help in designing better catalysts for chemical reactions, improving energy storage materials, and optimizing fuel cells. The ability to perform these calculations more efficiently on quantum computers could accelerate research and development in these areas, ultimately contributing to more sustainable and efficient energy solutions.
The research was published in the journal Physical Chemistry Chemical Physics, providing a foundation for further advancements in quantum computing applications within the energy sector.
This article is based on research available at arXiv.