Successful Industrial Collaboration in the Field of Quantum Chemistry
The use of quantum computers in industry is still in its infancy. However, the successful collaboration with Covestro AG shows that companies can already benefit from quantum mechanics and quantum-inspired methods.
HQS Quantum Simulations follows a structured approach in its projects to create both short-term and long-term added value: 1. the selection of an industrial problem that has a high probability of a quantum advantage, 2. the analysis of which software is necessary for the extraction of the quantum mechanical problem, 3. benchmarking or even new creation of the best equivalent classical solution methods and finally 4. the examination of whether an end-to-end industrial advantage can be achieved.
We have been working intensively on these steps with Covestro AG for many years. The central problem of the project is the simulation of molecules.
The challenge
The simulation of chemical reactions and improvement of processes in chemical production are highly relevant for companies such as Covestro AG. Quantum mechanics plays a particularly important role in the reaction centers of chemical reactions. It can therefore be assumed that a quantum advantage is possible.
The key finding of the project is the focus on the active space of a molecule in the simulation. The active space of a molecule is the region in which the most important quantum mechanical interactions occur. Manual selection cycles of the active space are time-consuming, error-prone and require in-depth knowledge of quantum chemistry. The identification of the active space is therefore the central challenge.
The Solution
The Active Space Finder (ASF) software tool allows automated analysis of molecular systems. It supports the selection of active spaces and the selection of relevant electron orbitals. Both experts and less experienced users in the field of quantum chemical simulations can achieve results faster and with less manual effort.
You can download the open-source tool here: https://github.com/HQSquantumsimulations/ActiveSpaceFinder
This project illustrates the relevance of quantum mechanics. Through a structured approach to industrial problems, HQS Quantum Simulations, together with Covestro AG, has succeeded in creating direct added value for chemical and materials research through quantum-based principles. At the same time, the Active Space Finder has laid a solid foundation for the future use of real quantum computers.