Here, we present a preselected small set of ordered structures (PSSOS) method, a first principles-based high fidelity (HF), high throughput (HT) approach, for fast screening of the large composition ...

High entropy alloys (HEAs) 1,2,3,4, which include multiple principal elements, have attracted substantial research attention due to their exceptional mechanical properties, such as high fracture ...

This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...

In this work, Guo et al. used a newly developed computational method to provide direct evidence of localized interlayer moiré excitons in vdW heterostructures and proposed the formation of hybrid ...

Combining LaMET with phenomenological modeling using global constraints from SDE can offer accurate state-of-the-art lattice quantum chromodynamics of PDFs, offering a new approach for first-principle ...