Numerous technological advancements are driven by materials development, in fields as diverse as energy, environmental protection, information technology, or medicine and health. As a result, an acceleration of materials development can make a strong contribution to solving major societal challenges. Recognizing that virtual material design itself is emerging as one of the grand challenges in the research field 'information' of the Helmholtz association, we have established a joint virtual materials design laboratory which synergistically combines the expertise of more than 60 researchers from four national labs (Hereon, HZB, FZJ, KIT).

Following up on the previous CECAM workshop in 2021, this flagship event aims to address present challenges in the design of complex high-technology products and to establish new information-based materials development strategies to fulfill the requirements of the economy of the 21st century. In order to achieve this goal, the traditional unidirectional process of product development (new materials –> new components –> new products) needs to be replaced by an inverse design of tailor-made new materials and device components based on specific system and device requirements.

As a result of decades of method development and continuously increasing computational power, the possibility of a paradigm shift has emerged, in which the still indispensable experimental materials research driven by trial and error, is complemented by computer-based approaches to systematically design novel materials. In order to go beyond the current limitations of virtual materials design, we want to address the following critical issues:

• Concepts for the computational realization of digital twins
• Tackling the size of chemical spaces beyond exhaustive search
• Integrating experiment on the fly and autonomous discovery
• Machine learning applications beyond electronic structure
• The synthetic challenge: how can the proposed materials be made?
• Integration of processing challenges into materials design
• Adaptation of parameters in scale-bridging workflows in materials science

A detailed program will be published soon. 

Confirmed Speakers:

• Surya Kalidindi
• Britta Nestler
• Martin Kronbichler
• Jörg Neugebauer
• Alexander Hartmeier
• Mariana Kozlowska
• Regine Willumeit-Römer
• Daniel Wortmann
• Benjamin Klusemann
• Nicola Marzari
• Alejandro Franco
• Pascal Friederich
• Helge Stein

Information for participants:

Please register on the CECAM website until the extended deadline on Sunday, May 22th. Please upload your abstract along with your registration using the CECAM registration system, indicating whether you would present your contribution as a talk or as a poster. The organizing committee will review all new applications and communicate the decision until May 31st. We plan to provide an online version of the scientific program for all those who cannot participate in person.

Participant fee:

There will be a fee of approx. 130 EUR for onsite participants covering the transport between Karlsruhe and the campus as well as meals during the workshop.