Quantum physics for materials science

Imagine the task of constructing a new building. Architects and engineers plan every detail, confident that their design will become a solid, functional structure. Now, consider materials engineering, where creating a new material with specific properties is less straightforward. It often involves educated guesses, prototypes, testing, and repeated tweaks until the desired criteria are met – if at all.

The difference between these two fields stems from the fundamental laws that are underneath. Construction engineering is based on classical mechanics, the branch of physics dealing with motion and forces on objects. Materials engineering, however, depends on quantum mechanics, which is the branch of physics describing the motion of very light particles like electrons and nuclei, the building blocks of materials. Solving these quantum equations involves conceptual and numerical approximations, making predicting material properties challenging.

Despite these challenges, computational materials science has advanced, allowing nowadays quantum physics simulations for engineering materials for increasingly diverse material classes. Understanding materials at the quantum level enables analysis of their behavior and how alterations in composition or structure affect their properties. This knowledge facilitates computational screening: virtually exploring and identifying materials for specific applications before their physical creation in a lab. We conduct such research in continuous dialogue with experimental scientists, engineers, and industrial R&D teams, ensuring that theoretical insights translate into practical applications.

A recent advancement in this field is integrating artificial intelligence into the process, allowing for reliable quantum simulations of larger systems and better representation of experimental conditions. We also work on documenting and enhancing the precision and reliability of quantum-based simulation codes in materials engineering. Additionally, there's a commitment to educating future materials engineers, equipping them from their career start with quantum simulation knowledge.