arXiv:2606.07836v1 Announce Type: cross Abstract: Many-body GW-Bethe-Salpeter equation calculations are essential for accurate simulations of electronic structure and optical properties in modern low-dimensional nanomaterials. However, these methods are computationally demanding and can exhibit localized numerical instabilities or convergence failures that are difficult to detect within high-throughput workflows. We introduce an agent-guided multi-fidelity framework for correcting GW-Bethe-Salpeter excited-state landscapes in strained MoS2-WS2 bilayers. Across stacking registries, strain branc
The increasing computational demands of materials science and the rapid advancements in AI agent methodologies are converging to address complex simulation challenges.
This development allows for more accurate and efficient discovery and characterization of novel materials, accelerating innovation in critical sectors like electronics and energy.
The use of agent-guided multi-fidelity frameworks will reduce computational costs and overcome numerical instabilities in advanced materials simulations, enabling higher throughput and reliability.
- · Materials science researchers
- · Semiconductor industry
- · AI software developers
- · Nanotechnology sector
- · Traditional high-throughput screening methods
- · Labs relying solely on manual simulation analysis
Faster development and optimization of new materials with specific electronic and optical properties.
Reduced R&D cycles for technologies dependent on advanced materials, such as quantum computing and high-efficiency solar cells.
Potential for sovereign advantage in critical material intellectual property, impacting global economic and technological leadership.
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Read at arXiv cs.AI