Project: AI-accelerated quantum mechanical modeling of the optical properties of semiconductor materials: from colour centres in diamond to transition-metal oxides.

E. Aylin Melan, MSc. Materiomics’24
[BILA-UHasselt/UNamur, 2024-2028]

The optical properties of diamond and transition metal oxides (TMOs) are promising materials for high-tech applications. Further development, however, requires detailed control and thus understanding of their properties. Quantum mechanical atomic-scale modelling is ideally suited for this task.

The colour centres give diamond specific optical properties, sought after in single-photon-sources. Such single-photon sources are used in quantum cryptography and quantum information technology of the future. TMOs are investigated for electrochromic applications and the development of intelligent windows for dynamic management of light and heat in buildings.

The common point between these two applications (and many others) is the need to describe complex atomic systems whose crystal defects are at the origin of the expected properties. In this context, artificial intelligence offers approaches to reduce the necessary computing resources, by learning from systems studied with the most precise quantum mechanical methods. The contribution of AI also makes it possible to reduce the carbon footprint of the simulations by reducing the required computer resources.

Acknowledgement financial/compute support

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