We were looking for support for our QuantiCoM materials research project for the AMQS & QALPHAD lots. D-fine and Planqc have now been awarded the contract. They are supported by ExoMatter and Airbus Defence and Space.
Material simulation on quantum computers could accelerate material development and enable drastically shorter development times in materials science, materials engineering and industry. However, it is not yet clear which approaches will really be useful on the first available quantum computers. In our QuantiCoM project of the DLR Institutes of Materials Research and Materials Physics in Space, we therefore want to find out for which materials science approaches such a quantum advantage – and thus effective applications in industry and research – is possible.
With industrial use cases in mind, we issued two calls for tenders for QuantiCoM | QALPHAD and QuantiCoM | AMQS to find companies that could help us further develop quantum computer-assisted material simulation. In both cases, we awarded the contract to a consortium of the management consultancy D-fine and the quantum computer manufacturer Planqc. Their comprehensive and practice-relevant offers convinced us. They will also be supported in the implementation by the simulation specialists ExoMatter as a subcontractor and by Airbus Defence and Space as an associated partner.
And this is also important to us: with QAPHAD and AMQS, all industrial contracts for the QuantiCoM project have been awarded. This means that a total of four companies – D-Fine, HQS Quantum Simulations, IQM Germany, ParityQC and Planqc – with very different expertise and perspectives are involved in a highly industry-relevant research project, contributing further practical relevance and broad industrial expertise via their subcontractors. Research, start-ups and industry – the entire ecosystem benefits from this collaboration within DLR QCI.
Background: QuantiCoM | QALPHAD
For QuantiCoM | QALPHAD, d-fine and planqc – together with their partners ExoMatter and the associated partner Airbus – are simulating material properties for the practical development of new materials. In particular, this involves the simulation of materials for which a quantum advantage is promising by outsourcing parts of the calculation to quantum computers. To this end, the project will combine the CALPHAD approach used in industry with newly developed simulation approaches on quantum computers, known as QALPHAD.
CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) is a calculation method used in materials science and engineering for modelling and predicting the thermodynamic properties and phase behaviour of multi-component systems. For materials with strong electronic correlation effects, however, this method reaches its limits.
Quantum computers could improve, perhaps even potentially improve, the simulation of such strongly correlated systems. However, it must also be clearly stated that a complete simulation of realistic materials is not possible on the first quantum computers.
In order to be able to use the available systems in a meaningful way, the number of electrons or orbitals that are described with the highest accuracy must be reduced. One approach simulates only the so-called active space with strongly correlated electronic states on the quantum computer. The surrounding system is efficiently described using classical quantum mechanical methods. Such approaches are generally summarised as quantum embedding theories.
One task in the QuantiCoM | QALPHAD project is therefore to identify strongly correlated materials for which quantum simulation promises to be advantageous.
One industry-relevant application is the simulation of lightweight alloys for structural components. In the aerospace industry, the weight of components is of crucial importance. Lightweight alloys that offer high strength at low weight play a key role in reducing fuel consumption. The improvement of such materials is therefore of great importance for the future of the aerospace industry.
Background: QuantiCoM | AMQS
The interaction of water and hydrogen with metals and their surfaces is of great importance for research and industry. Hydrogen is not only an important source of energy and an essential part of synthesis processes, but also has a corrosive effect. When designing new metallic materials, potential degradation mechanisms that change the properties of the material, such as hydrogen embrittlement or corrosion on the metal surface, must therefore be taken into account.
In order to simulate the properties of metals and the interaction of small molecules on and in their surface, periodic systems must be investigated. Depending on the periodicity and unit cell, these can vary in size and be computationally demanding. Here, too, the classical simulation of strongly correlated systems reaches its limits – which can be overcome with the help of quantum computers. As part of QuantiCoM | AMQS, D-fine and Planqc, together with ExoMatter and Airbus, therefore want to find out for which strongly correlated systems a quantum advantage can be achieved.
The findings will ultimately be researched using two industry-relevant applications: hydrogen storage for aircraft fuels and corrosion protection for aerospace materials. For example, the influence of surface modifications or protective coatings on the corrosion resistance of materials could be calculated. The results of the simulations would enable a deeper understanding of the corrosion-driving mechanisms. This is the basis for the development of more resistant materials and new coating technologies for more durable aerospace components.
d-fine
d-fine is a European consulting company focussing on analytically challenging topics, which are handled by a team with a scientific background and a high degree of responsibility for future-oriented solutions and their sustainable technological implementation.
planqc
The technology company planqc was founded in 2022 by a research team from the Max Planck Institute for Quantum Optics and the Ludwig Maximilian University of Munich. planqc builds quantum computers that store information in individual atoms. The qubits are arranged in highly scalable arrays and manipulated with precisely controlled laser pulses. planqc is the first start-up to emerge from Munich Quantum Valley.
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