Fraunhofer Institute for Mechanics of Materials IWMQuantum algorithms for the precise simulation of electrochemical processes to revolutionize materials research for energy storage and conversion.
QuESt+: IBM quantum computers: Materials design for electrochemical energy storage and conversion devices using innovative simulation techniques
Completed research project
Project description
The previous QuESt project demonstrated how new algorithms on quantum computers can be used to simulate electrochemical processes at the atomic and macroscopic levels numerically and predictively in order to develop materials for reliable, safe, and durable systems for the transmission, storage, and conversion of energy sources.
In the QuESt+ project, the researchers wanted to deepen the knowledge gained and further develop the results achieved. To this end, error mitigation strategies were developed, quantum computing algorithms were extended to include the description of electrochemical processes in electrolytes and solid-state electrodes, and the solution of partial differential equations with the help of quantum computers was further developed.
Improved simulation methods can advance both battery research and fuel cell/electrolyzer materials research, as the behavior of electrons and ions at interfaces, which was the focus of QuESt+, is crucial for the function and service life of electrochemical energy storage devices.
In addition, the predictive simulations of electrochemical processes developed in the project were expected to enable more precise atomistic calculations that could be used for materials design.
The detailed objectives of the project were:
- Further investigation of existing errors in noisy intermediate-scale quantum computers (NISQ) and development and application of error mitigation strategies
- Extension of quantum computing algorithms for atomic electrochemical reactions in electrolytes and application of these to relevant questions
- Fault-tolerant further development of quantum computer algorithms for Dynamical Field Theory (DMFT) to describe electrochemical processes in solid-state electrodes and extension to realistic model systems with strongly correlated electron states
- Further development of the solution of partial differential equations for the macroscopic description of electrochemical processes with the aid of quantum computers
Fraunhofer IWM subproject:
In the QuESt+ project, Fraunhofer IWM focused on the development and application of quantum computing algorithms for the simulation of electrochemical processes. The goal was to develop algorithms and implement and test them on IBM quantum computers that allow the simulation of predictive models that precisely describe the behavior of electrons and ions at interfaces in energy storage devices such as batteries and fuel cells. This is intended to support the development of reliable, safe, and durable materials for energy conversion and storage.
Transfer of project results to the following Fraunhofer IWM R&D services for companies:
The quantum algorithms and simulation methods developed in QuESt+ will enable companies to perform more accurate materials simulations for the optimization of electrochemical systems.
- Optimization of battery and fuel cell materials through simulation-based design processes.
- Improvement of electron and ion transport for durable and efficient electrochemical systems.
- Development and application of new quantum algorithms for modeling electrochemical reactions at the atomic level.
- Implementation of error mitigation strategies to ensure reliable simulation results on current quantum hardware for industrial applications.
