We are looking for companies to develop, implement and apply an approach for the ab-initio simulation of the electronic structure and energy of periodic systems such as crystalline redox materials in our materials research project QCMineral | QUADRANT.
Participation in the tendering process is possible via TED 125043-2025 · Subreport E65761886. The submission deadline is 24 March 2025 at 2 pm.
The aim of the combined industrial project QCMineral Quantum Advantage for Redoxmaterial Application through novel technologies (QUADRANT) is the development, implementation and real problem-related evaluation of new methods for the ab-initio simulation of the electronic structure of metal oxides with redox function on existing quantum hardware with targeted utilisation of quantum advantages for the exact simulation of correlated electron systems with regard to accuracy and treatable system size.
In the course of the project, the quantum advantages identified in this way are to be integrated into existing ab initio software packages and used to effectively solve material science problems. At the end of the project, the joint project work with DLR should fundamentally enable the industrial partner not only to demonstrate the superiority of quantum hardware-based (hybrid) simulation techniques on the basis of selected material problems, but also to make this expertise available as a potential service product for industrial end customers in the future.
Deliverables are among others
+ a working paper on the practical realisation of ab-initio simulations of the electronic structure of crystalline redox materials on quantum computers using quantum algorithms and/or hybrid quantum-classical simulation approaches, and
+ the development and implementation of an approach for the ab-initio simulation of the electronic structure and energy of periodic systems such as crystalline redox materials.
Key for the economy
The aim of the QCMineral project of the DLR Institute of Materials Physics in Space and the Institute for Future Fuels is to develop mineral materials and processes for use in the production of renewable, carbon-neutral energy and fuels, as well as the optimisation and development of new types of glass and glass ceramics. A particular challenge for computer-aided material development lies in the description of complex chemical compositions and the modelling of the irregular atomic structure of glass-like materials. While this project overtaxes even the most powerful classical hardware, the targeted use of quantum computers promises a substantial increase in simulatable material systems and a drastic reduction in the development time of new materials.
The use of atomistic simulations to accelerate the identification of suitable redox materials for solar-powered thermochemical energy generation processes, as well as the targeted optimisation of glass ceramics for everyday and high-tech applications, represents a key to the competitiveness of the domestic economy.
We have published the complete service description under TED 125043-2025 · Subreport E65761886
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