The study of magnetic properties in semiconductors using first-principles calculations has emerged as a pivotal area in material science, merging fundamental quantum mechanical theories with advanced ...

The exploration of superhard materials has seen significant advances through the integration of experimental techniques and first-principles calculations. Such computational methods, based on quantum ...

Quantum calculations performed by researchers from the University of Surrey have allowed scientists to discover new "phases" of two-dimensional (2D) material that could be used to develop the next ...

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 ...

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 ...