2021 Fiscal Year Research-status Report
Quantum Annealing for Functional Molecular Assemblies
| Project/Area Number |
21K05003
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Project Period (FY) |
2021-04-01 – 2024-03-31
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| Keywords | self-assembly / surface / simulation / quantum annealing / phthalocyanine |
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| Outline of Annual Research Achievements |
In order to build functional nanomaterials via molecular self-assembly, our ability to predict the outcome of this process must be significantly improved. This project aims to build computational methods for on-surface molecular self-assembly processes based on quantum annealing.
1. Quantum annealing algorithms require that the self-assembly model be embedded into an Ising-like Hamiltonian. We are progressing towards this goal using a mixed quantum-classical procedure. Here, the classical part optimises the positions of the molecules on the surface, and the quantum part optimises their orientations. The classical and quantum parts will be harmonised in the next step of the project.
2. Benchmark calculations are necessary to evaluate the eventual predictions of the quantum annealing algorithm. To this end, simulations of metal phthalocyanine molecules on gold surfaces were performed using a novel classical method. The predicted assemblies display novel magnetic ordering and may serve as architectures for quantum annealers themselves. A preprint for this research is available online (arXiv:2204.09823)
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| Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
The goal for FY2021 was to establish an Ising-like Hamiltonian for a self-assembling system, which has turned out to be more challenging than expected. However, as a result of deep research in this direction we believe that a mixed quantum-classical strategy will yield fruitful results soon.
The goals for FY2022 and FY2023 (programming and application to metal porphyrin self-assembly) has been partially fulfilled already.
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| Strategy for Future Research Activity |
[April 2022 - September 2022] Finalise the mixed quantum-classical method applied to the self-assembling system. We will determine how the get the quantum and classical parts to work together in synchrony and finalise the relevant mathematical theory.
[September 2022 - December 2022] Evaluate the performance of the mixed quantum-classical method by comparing it to a purely classical method applied to a simplistic model system.
[September 2022 - April 2022] Programming of the mixed quantum-classical method. Some progress in this direction has already been made.
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Research Products
(2 results)
