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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-sci2024
Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations
Yongshuo Chen, Cheng Ma, Boning Cui +5
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory…