2 papers
cond-mat.mtrl-sci2026
Accurately Generalizing Deep-Learning Hamiltonian Methods to Plane-Wave Density Functional Theory
Chuntian Wu, Jiaxiang Li, Qiang Xu +4
Deep neural networks that predict density functional theory (DFT) Hamiltonians from material structures offer a route to efficient electronic-structure calculations. However, exten…
cond-mat.mtrl-sci2026
ARES: a plane-wave density-functional-theory code in Rust
Zehan Liu, Qian Wang, Xiangyu Zheng +7
ARES (Ab initio atomic mateRial modEling Software at JLU) is a plane-wave density-functional-theory (DFT) code written entirely in Rust as a layered 22-crate workspace. It supports…