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Benchmarking defective 2D materials on qubit configurations
The aim of this project is to benchmark the use of quantum computing in the case of defective two-dimensional (2D) materials, intensively studied for a variety of novel nanoelectronic and biosensing applications. The specific focus will be the mapping of the problem (i.e. atom types and coordinates) to quantum bits, their number and configuration, as well as to the coupling among qubits. The first benchmarks will be performed for pristine materials and will provide a first set of optimized mapping parameters. These will further be tested in the case of point-defects in the 2D materials, for which the energy model will be additionally varied. The encoding of this model for the material structure will take into account the number of bonds in the material and the change of the energy along the atom sites. For the benchmarks, graphene and molybdenum-disulfide will be modelled. The benchmarks will be compared in performance and will be tested against density functional theory based results.
Field of action:
Quantum Computing
- Faculty 1 – Mathematics, Computer Science and Natural Sciences
- Materials Science & Engineering (MatSE)
- Modeling & Simulation Sciences (MSS, vormals CompSE / Jara CSD)
- Molecular Science & Engineering (MSE)
Address:
Worringerweg 3
Contact:
Maria Fyta
mfyta@biotec.rwth-aachen.de
Homepage:
http://compbiotech.rwth-aachen.de
Status:
in preparation