We simulate battery materials at the atomic level and battery cells at the continuum level using quantum computers from the DLR Quantum Computing Initiative and adapt the quantum simulation to specific hardware.

Our goal is to develop battery material simulations for gate-based quantum computers. We will simulate solid crystalline electrodes, for example mixed oxides, liquid electrolytes such as water and electrode interfaces such as metal surfaces. In this way, we consider all the crucial material components for the simulation of a battery cell. At the same time, we are developing quantum algorithms for very different classes of materials.


The quantum mechanics of atoms and their electrons describes the physical-chemical properties of materials. These quantum chemical models can be implemented much more precisely and quickly on quantum computers. In this way, further advancements in materials research are possible with the help of quantum simulation of materials.

Quantum simulation is considered to be one of the first applications with a possible quantum advantage. This is due to its comparatively moderate requirements in terms of hardware size and precision compared to other applications. With BASIQ, we are working on the quantum mechanical simulation of materials and chemical processes. Specifically, this involves the quantum simulation of relevant materials for electrochemical energy storage and conversion. Quantum mechanical simulation can make a significant contribution, especially in the simulation of atomic interface processes.


In BASIQ, we test and extend hybrid quantum-classical algorithms adapted to today’s error-prone quantum computers. In this way, small, complexly correlated quantum systems can be solved on a quantum computer, and the large, weakly correlated environment can be solved on a classical computer. With these combined simulations, as quantum computers improve, we can continually improve the simulation size on the quantum computer and thus the quality of the simulation. However, it will be possible to look at relevant material systems at the beginning of the development. At the same time, it is also important to look at the error-corrected quantum computers that will be available in the future. Our goal is the dynamic simulation of many molecules at electrode interfaces.

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