QuantiCom

Quantum Computing for Materials Science and Engineering

We research tools for rapid material discovery and development, transfer for application to industrial partners, and the identification of simulation approaches that promise a quantum advantage.

The goal of QuantiCoM is the development of advanced methods using quantum computers for materials science, materials engineering and industry in order to enable rapid material developments and drastically reduce development times. By using quantum mechanical effects such as superposition and entanglement, the interactions of atomic systems within material systems should be made calculable. Since the computing times on quantum computers scale polynomially instead of exponentially, possible quantum advantages should be identified that contribute to the implementation of quantum algorithms and the associated industrial benefits. Likewise, new insights into interaction and degradation processes should promote material development, which will be tested using experimental validation methods.

Motivation

In principle, we can already simulate material systems atomistically and predict macroscopic properties. However, the large number of interactions makes it impossible to calculate larger atomic systems even on current high-performance computers. In order to develop suitable quantum algorithms on NISQ quantum computers, we combine the knowledge of three DLR institutes with complementary competencies in the areas of metallic materials, molecular dynamics for liquids and the quantum mechanics of battery systems, as these can fundamentally be calculated atomistically in a similar way. The perspective of physics is intended to examine the possibilities of entanglement and its use, assess their relevance and identify quantum advantages. Industry will contribute both in the development of QC algorithms and in the implementation (e.g. quantum embedding theories) of the quantum algorithms.

Challenge

With the QuantiCoM project we want to identify material systems for which a quantum advantage can be expected. For this purpose, QC simulations of relatively simple compounds are sought. In this phase we want to develop algorithms for QC calculations that extend the calculation of model systems of more than 103 atoms and discuss the application in an industrial setting.

In addition, we will investigate the stability of certain compounds that help optimize pre- and heat treatment processes. By determining the interaction between atoms in solids, technically relevant phenomena such as precipitation kinetics can be researched.

Through QC optimization tasks for CALPHAD-supported material development (Calculation of Phase Diagrams), we promote rapid materials discovery, which is relevant, for example, for the development of novel recycling-based alloys. The industry is thus supported in recycling scrap from combustion engines and in deriving sensible strategies for recycling or even upcycling.

Project details

 

Start of Project

01.01.2022

End of Project

30.10.2026

The QuantiCoM project is carried out by experts from three different DLR institutes
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Involved DLR Institutes

Institute of Materials Research

The focus of the Institute of Materials Research is on the development of new material solutions and their process technologies for applications in the aerospace, energy, digitalisation, transport and security sectors.

Institute of Materials Physics in Space

The Institute of Materials Physics in Space at the German Aerospace Center (DLR) in Cologne researches the properties of melts and their solidification on all length scales using theoretical and experimental methods.

Institut of Engineering Thermodynamics

The Institute of Technical Thermodynamics in Stuttgart, Cologne-Porz, Hamburg, Ulm and Oldenburg conducts research in the field of efficient and resource-saving energy storage and next-generation energy conversion technologies.