Fraunhofer Institute for Mechanics of Materials IWMQuESt developed innovative quantum computing algorithms for the predictive simulation of electrochemical processes in order to optimize materials for durable and efficient energy storage and conversion devices.
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 equipment 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 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 material 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 are expected to enable more precise atomistic calculations that could be used for materials design.
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:
- Further investigation, development, and application of error mitigation strategies for hardware errors in currently available noisy intermediate-scale quantum computers (NISQ)
- Extension of quantum computing algorithms for atomic electrochemical reactions in electrolytes and application of these to relevant questions
- Further development of quantum computer algorithms for performing calculations within the framework of Dynamical Field Theory (DMFT) to describe electrochemical processes in solid-state electrodes and extension to realistic model systems with strongly correlated electron states
