An international collaborative research group has developed a new computational method to visualize the electronic states of ...
The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research such as drug design and energy storage. However, the lack of a ...
A new computational method extracts electronic band structures from finite, imperfect, and curved nanomaterials, linking nano ...
Researchers present a comprehensive review of frontier AI applications in computational structural analysis from 2020 to 2025, focusing on graph neural networks (GNNs), sequence-to-sequence (Seq2Seq) ...
Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...
Advanced graphics processing units lead to unprecedented speed for electronic structure calculations
A recent collaboration among researchers from HUN-REN Wigner Research Center for Physics in Hungary and the Department of Energy's Pacific Northwest National Laboratory, along with industry ...
CDVAE, a symmetry-aware generative AI framework that embeds space-group information into the generation of crystal structures ...
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