The planned industrial participation in the QuantiCoM SimKoSys project includes the development of algorithms

for atomistic simulations of materials and periodic tables, taking into account strong

electronic correlations with the aim of computation on quantum hardware or hybrid with quantum and

classic computers.

The "Quantum Computing for Materials Science and Engineering" (QuantiCoM) project is being carried out as part of DLR's quantum computing initiative. The present call concerns the subproject "SimKoSys" (Simulation of strongly correlated systems), which deals with the development of quantum computing algorithms for the simulation of materials and periodic systems with strong correlation.

For example, transition metal oxides, for which strong electronic correlations are already known, will be investigated on the basis of the knowledge gained in the open literature and during ongoing investigations at DLR. The aim is to develop and adapt quantum computing algorithms and to extend the calculation of the model systems to >> 10³ atoms.

Specific objectives of the subproject are:

• Classical and QC simulation of multi-atom systems taking into account strong electronic correlations

• Development of algorithms for the accurate simulation of materials and periodic systems that also have strong correlations

• Implementation on classic and QC hardware with testing and comparison of results

• Implementation of software interfaces for hybrid integration and use of possible quantum advantages for

Simulation of multi-atom systems taking into account strong electronic correlations

• Extension of the model systems to >> 10³ atoms and determination of macroscopic material properties starting

ab initio simulation solutions

In the subproject "SimKoSys", the industrial partner will actively participate as a future contractor in developing algorithms for atomistic simulations of materials and periodic systems, taking into account strong electronic correlations, with the aim of computing on quantum hardware or hybrid with quantum and classical computers.

Further information can be found in the terms of reference attached to the tender documents (Part 2 of the tender documents).