Computational Materials Design
The mission of the Department Computational Materials Design (CM) is to develop and apply multi-scale computational methods that bridge the quantum mechanical foundations of matter with real-world materials discovery.
Next-Generation Materials Through Multi-Scale Innovations
We develop advanced computational multiscale approaches that enable us, together with high-performance supercomputers and high-throughput workflows, to identify and design novel materials with transformative potential. There is a strong focus on using these computational approaches to address a wide range of questions related to materials and sustainability. Examples include:
- CO2-free synthesis of materials
- Enhancing the lifetime of materials
- Materials to improve energy efficiency
- Recycling-friendly alloy design
Interdisciplinary Synergy for Precision Science
We integrate cutting-edge quantum mechanical simulations with machine learning, thermodynamics, statistical physics, and continuum mechanics. This interdisciplinary fusion enables us to predict material properties and processes with unprecedented accuracy, in fields as diverse as
- Structural Materials
- Optoelectronics & Photovoltaics
- Electrochemistry
- Advanced Functional Materials
By collaborating closely with experimentalists, we turn theoretical insights into tangible innovations, accelerating the path from discovery to application.
Powered by pyiron: Our engine for rapid method developments and applications
Central to many of our scientific breakthroughs is pyiron. Our in-house developed framework integrates all the tools needed to design and run multiscale simulations. This powerful platform considerably accelerates the development of new simulation methods. Through pyiron, we have pioneered innovative approaches, such as advanced machine learning algorithms for interatomic potentials, the discovery of compositionally complex alloys with unique properties, the formulation of new material physics concepts like defect phase diagrams as well as fully ab initio approaches to describe electrochemical systems. Pyiron has evolved as a driver for large scale digitalization networks in Germany and Europe.
Join the team
Our department is home to leading research groups at the forefront of the development and application of multi-scale simulations. We welcome researchers who share our interest in advancing this new and emerging field of artificial intelligence (AI)-assisted computational materials design. Explore available positions (Master/Ph.D. thesis, Postdoc) [here] for opportunities to join our team.
