Future of materials science: quantum computers are revolutionizing research!

Future of materials science: quantum computers are revolutionizing research!

Materials science is considered a key discipline for key future projects such as the energy transition, 3D printing and quantum computing. In order to advance digitalization in this area, the “MaterialDigital Platform” has been initiated since 2019, which is coordinated primarily by the Karlsruhe Institute of Technology (KIT). The main goal of this platform is the systematic and standardized handling of material data in order to significantly improve the way it is handled. These efforts receive an additional boost through the support of the Federal Ministry of Education, Research and Technology (BMFTR).

The third funding phase of the joint project will begin in October 2025, which will be financed with 3.1 million euros over a period of three years until September 2028. KIT will take on central tasks in the areas of IT architecture and workflows and operate the platform's office. Also noteworthy is the international recognition of MaterialDigital's work, which is receiving attention not only in Germany but also in the European Commission, which plans to create a European infrastructure for digital materials science. The trade magazineAdvanced Engineering Materialshas also published a special issue on MaterialDigital's results and methods.

Advances through quantum computing

In parallel to these developments, intensive work is being carried out on the use of quantum computers in materials science. The QuantiCoM project, which is carried out by the German Aerospace Center (DLR) in collaboration with several partners, bridges the gap between theoretical principles and practical applications. The project duration extends from November 2022 to October 2026, and the goal is to develop tools that enable faster discovery and development of materials for industrial applications.

A central aspect is the improvement of materials engineering by integrating quantum mechanical effects, such as superposition and entanglement, to calculate interactions in atomic systems. Consumers and companies can benefit from this research as development times for new materials can be significantly reduced. Innovative algorithms that are specifically developed for use on Noisy Intermediate-Scale Quantum (NISQ) computers also play a role.

Collaboration and publications

The collaboration between three DLR institutes ensures that knowledge in the areas of metallic materials, molecular dynamics of liquids and quantum mechanics of battery systems is pooled. Recent advances in quantum research include identifying material systems with potential quantum advantages and performing QC simulations of simple compounds. This research is particularly relevant for the development of innovative recycling-based alloys and the industrial use of scrap from internal combustion engines.

The results of this intensive research work have already been recorded in various publications. An example is the recently published work on gradient-free optimization in variational quantum eigensolvers and strategies for fermionic quantum simulations.

A deeper understanding of electronic interactions in materials is achieved through the analysis of models such as the Fermi-Hubbard model. The use of noisy quantum computers makes it possible to simulate complex quantum systems faster than classical computers. Advances in Variational Quantum Algorithms (VQAs) show that research into preparing an optimal initial state is crucial to successfully work with quantum mechanical algorithms.

Overall, it can be said that both the MaterialDigital initiative and research in QuantiCoM represent important steps in the digitalization of materials science that could benefit significantly from the use of state-of-the-art technologies. Continued collaboration between scientific institutions and industrial partners will be crucial for the future of this discipline and the possibility of unlocking new potential in materials research.