Nature

Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations

Kohn–Sham density functional theory (KS-DFT) is a powerful method to obtain key materials’ properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its ...
Nature

Higher-order equivariant neural networks for charge density prediction in materials

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and ...
Phys.org

Ringing an electronic wave: Elusive massive phason observed in a charge density wave

Researchers at the University of Illinois Urbana-Champaign have detected the existence of a charge density wave of electrons that acquires mass as it interacts with the background lattice ions of the ...