planqc, d-fine and MQS win contract to improve material simulations using quantum algorithms

The German Aerospace Center (DLR) has selected d-fine, Molecular Quantum Solutions (MQS) and planqc, to jointly advance the development of algorithms for atomistic simulations in the field of statics and dynamics of water and hydrogen in the project 'QuantiCoM H2Q'. For planqc, this is already the third order from DLR, after winning an international tender worth 29 million euros for building Europe's first digital quantum computer based on neutral atoms and a contract to improve climate models using quantum machine learning techniques.

We are very proud that the DLR teams up with planqc, d-fine and MQS to investigate the design of new materials which are important for industrial processes using quantum computing,

says Martin Kiffner, Head of Algorithms at planqc.

As pioneers in their respective fields, planqc, MQS and d-fine are combining their expertise with researchers at the DLR Institutes of Materials Research, Materials Physics in Space and Engineering Thermodynamics to develop and evaluate quantum computer algorithms for atomistic simulations of water and hydrogen in the project QuantiCoM H2Q. With QuantiCoM (Quantum Computing for Materials Science and Engineering), DLR aims to improve the progress of advanced methods using quantum computers for materials science, materials technology and industry to enable faster material development. The subproject QuantiCoM H2Q includes the development of algorithms for atomistic simulations in the field of static and dynamic water and hydrogen, based on classical calculations with the objective of optimization for quantum hardware.

The simulation of water offers an excellent opportunity to test the capabilities and limitations of materials simulation, to develop and validate new methods and to investigate fundamental relationships between structure, dynamics and other properties of materials. Since water and hydrogen are ubiquitous in many technical and biological processes, a more precise prediction of the dynamics and reaction mechanisms of these molecules can directly advance numerous research areas and industrial applications. Examples are the understanding of degradation processes or optimal operating parameters of electrolyzers, the material simulation of alloys in contact with hydrogen and the more efficient simulation of drug candidates. Many of the basic physical principles and modelling approaches used in water simulation can also be applied to other fluids, solutions or complex materials.

The challenging task of simulating water and its different forms, considering larger systems and multi-scale effects, pushes classical methods and well-known ab-initio methods to their limits. This is due to the exponential increase in complexity and thus the required computing time with increasing particle number. By improving the scalability of simulations, the use of quantum computers (QC) promises to revolutionize this field.

The start-up planqc was founded in April 2022 in Garching near Munich (Germany) to develop quantum computing hardware as well as algorithms in hardware-software co-design. d-fine is a founding member of the PlanQK consortium, which was established in 2020 to develop and implement quantum applications for various cases and is funded by the Federal Ministry for Economic Affairs and Climate Protection. This is already the second DLR contract for planqc and d-fine, following the order to improve climate models with the help of Quantum Machine Learning. Together, the three companies are ideal partners for DLR and the development of QC algorithms for atomic simulations of water and hydrogen.

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