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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…
cond-mat.mtrl-sci2025
Electron--phonon matrix elements from eigenvalue projection within the projector augmented-wave method
Qian Wang, Jiaxiang Li, Yanming Ma +1
We present a finite-displacement approach to electron--phonon matrix elements that requires only eigenvalues and wave functions from the displaced calculations, for both norm-conse…