Efficient quantum materials simulations (EffQSim)
Main funder
Funder's project number: 7638-6447a
Funds granted by main funder (€)
- 484 000,00
Funding program
Project timetable
Project start date: 01/09/2024
Project end date: 31/08/2028
Summary
The main goal of the project is a unified, efficient, and accurate description of quantum materials' properties. On the background, there is an important problem in theoretical and computational physics about many interacting particles, such as electrons and photons, which affects among others the electrical properties of materials. In the project, we develop an efficient tool for quantum materials simulations, which enables from first principles, application to the rarely addressed problem of energy transfer, such as heat dissipation. The project aims to establish both a unified and an efficient computational framework for new horizons in the search and development of next-generation quantum materials.
Experimental advances in materials research over the last ten years have prompted remarkable interest and demand for the computational considerations of such systems. Today, spectroscopic measurements already access atomic scale with femtosecond temporal resolution. To simulate the many-body dynamics in these setups, we will develop the nonequilibrium Green's function theory, which is suitable for such consideration, but it is computationally expensive in practice.
In this project, we tackle this computational bottleneck, and we develop efficient quantum materials simulations, without compromising their accurate description. This is achieved via modern analytical and numerical methods, which are based on linear-scaling algorithms. The method is applied to mapping the electrical properties of two-dimensional quantum materials and to model the interaction of light and matter in nanojunctions. The innovation of the project lies in the generality of the method, which not only extends the understanding of the quantum materials to be studied, but also develops the apparatus used in similar research.
Experimental advances in materials research over the last ten years have prompted remarkable interest and demand for the computational considerations of such systems. Today, spectroscopic measurements already access atomic scale with femtosecond temporal resolution. To simulate the many-body dynamics in these setups, we will develop the nonequilibrium Green's function theory, which is suitable for such consideration, but it is computationally expensive in practice.
In this project, we tackle this computational bottleneck, and we develop efficient quantum materials simulations, without compromising their accurate description. This is achieved via modern analytical and numerical methods, which are based on linear-scaling algorithms. The method is applied to mapping the electrical properties of two-dimensional quantum materials and to model the interaction of light and matter in nanojunctions. The innovation of the project lies in the generality of the method, which not only extends the understanding of the quantum materials to be studied, but also develops the apparatus used in similar research.
