Fraunhofer Institute for Mechanics of Materials IWM
Fraunhofer Institute for Mechanics of Materials IWM

Baden-Württemberg Quantum Computing Competence Center 2025 to 2027

Ongoing research project

Quantum computers promise groundbreaking advantages in the simulation of molecules, materials and chemical processes - and the project clarifies when and for which applications organizations can benefit from early engagement. The project establishes the scientific foundation and the transfer infrastructure so that companies can set the course for entering the field of quantum computing in a timely manner. A particular focus is on quantum chemistry and materials science. Through a dedicated quantum cloud, a comprehensive training program and an industry-oriented market analysis, the project empowers companies to tap into the potential of quantum computing at an early stage.

Project description

Market Demand and Societal Challenge

The simulation of the chemical and physical properties of molecules and solids is a key technology for the pharmaceutical, chemical and materials industries. Classical computers reach fundamental limits in this area. The exact calculation of the electronic structure of strongly correlated systems scales exponentially with the size of the system. Although density functional theory (DFT) enables simulations involving hundreds of atoms, it remains challenging to resolve strong electron interactions. By directly mapping many-particle electronic systems onto qubits, quantum computers offer the possibility of linear scaling - and thus a potential breakthrough for materials science and quantum chemistry.

Approach: The KQCBW25 Competence Center brings together 13 research institutions from Baden-Württemberg - five Fraunhofer institutes, two DLR institutes and six universities - in a unique consortium that covers the entire value chain of quantum computing. In this way, the project establishes the scientific foundation and the technology transfer infrastructure so that companies can prepare to enter the field of quantum computing in a timely manner.

 

The work program is divided into three modules:

  1. The hardware module is establishing a service-oriented KQCBW Quantum Cloud and conducting systematic benchmarking across various platforms.
  2. The software module develops error mitigation and quantum error correction methods as well as algorithms for quantum chemistry and materials science.
  3. The Transfer Module translates the results into industry-relevant insights: resource estimates indicate the conditions under which a quantum advantage can be expected; a market analysis identifies the most promising industries and use cases.

Fraunhofer IWM subproject:

Fraunhofer IWM is developing and implementing quantum algorithms for calculating Green’s functions and response functions - key quantities for understanding the electronic, magnetic and optical properties of solids and molecules. Fraunhofer IWM is further developing an algorithm successfully tested in the predecessor project KQCBW24; it simulates the time evolution of the Green'schen function on a quantum computer and is also applicable in the (early) fault-tolerant era. In this process, the team integrates error mitigation methods (in particular, Probabilistic Error Amplification) and generalizes the approach to cover general response functions and additional use cases that extend beyond the Anderson Impurity Model.

The Fraunhofer Institute for Mechanics of Materials (IWM) is implementing the Quantum Selected Configuration Interaction (QSCI) and Sample-based Quantum Diagonalization (SQD) method and, for the first time, extending it to the calculation of response functions and as an impurity solver for Dynamical Mean Field Theory (DMFT).

Furthermore, researchers are developing quantum algorithms for partial differential equations (Schrödingerization for partial differential equations) and applying them to industry-relevant problems: crack propagation in solids, charging and discharging processes in batteries and fluid dynamics.

Based on this project work, Fraunhofer IWM can offer industrial companies the following new R&D services:

  • Quantum computer-aided calculation of the electronic properties of materials
    Use of QSCI and SQD and time-evolution algorithms to calculate Green'schen functions, spectral functions and response functions of strongly correlated materials - as a complement and extension to existing density functional theory (DFT) and DFT plus dynamical mean field theory (DMFT) methods.
  • Benchmarking - Quantum Advantage vs. Classical Methods for Materials Simulation
    The evaluation systematically identifies the materials classes, system sizes and research questions for which quantum algorithms offer a real advantage over the best classical methods (density functional theory (DFT), dynamical mean field theory (DMFT), tensor networks), including resource estimates for various hardware scenarios.
  • Quantum Algorithms for Industrial Partial Differential Equations (PDEs)
    Solving partial differential equations (crack propagation, battery simulation, fluid dynamics) on quantum computers using Schrödingerization - with evaluated resource requirements and a comparison to classical finite element method (FEM) and finite difference method (FDM) methods.
  • Hybrid Workflows: Classical Simulation and Quantum Computing
    The project integrates quantum algorithms as impurity solvers into existing density functional theory (DFT) plus dynamical mean-field theory (DMFT) workflows on classical high-performance computing (HPC) systems.

Funding information