Quantum dynamics simulations are a method that allow for more accurately describing natural phenomena by taking into account the quantum effects of nuclei and non-adiabatic effects, which are couplings between electrons and nuclei.

In this joint research, we are working on the development of algorithms for realizing quantum dynamics simulations on quantum computers. When the scale and accuracy of real quantum computers improves in the future, we are able to use the algorithms developed in this joint research to design functional materials that can handle non-adiabatic effects, something difficult to incorporate thus far. This is expected to change the way materials design works, particularly in areas such functional optical materials and catalyst design.

Frequency analysis of the molecular vibrations is a fundamental method of chemical analysis, and is used as a spectrum of evaluating the mechanism of chemical reactions.

It especially holds a prominent position among the energy field, such as analyzing catalytic reactions of petroleum refinement and Hydrogen production, and reaction analysis of oil additive from lubricant oils.

However, frequency analysis were difficult to process on classic computers and were behind on industrial application. The ENEOS Group and QunaSys has collaborated to approach this challenge by working on the development of quantum algorithms, and verified on the actual Honeywell quantum computer.

Microsoft Azure Quantum Blog

In this joint research, we are developing basic methods for utilizing quantum computers for quantum chemical calculations and materials development, with the anticipation that a quantum computer of practical size and accuracy will be realized within a few years. Thus far, we have developed algorithms for more performant quantum chemical calculations (orbital optimized unitary-coupled cluster, OO-UCC)*1 and an algorithm for calculating energy in periodic systems*2, with these results being published in scientific journals.

※1: Physical. Review Research 2, 033421 (2020)
※2: Physical. Review Research 4, 013052 (2021)