39 citations · 95 across the 7 of their papers we have counts for
9 papers
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…
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…
Local supersolid in moiré modulated Bose-Hubbard model using density-matrix renormalization group method
Siyu Xie, Qiang Xu, Qianqian Shi +1
The search and characterization of supersolid phases remain a central topic in condensed matter physics. Inspired by the experimental discovery of local superfluid and insulating p…
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…
Nonlocal free-energy density functional for warm dense matter
Cheng Ma, Min Chen, Yu Xie +4
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size a…
Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems
Qiang Xu, Mauro Del Ben, Mahmut Sait Okyay +3
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.…
Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory
Qiang Xu, Cheng Ma, Wenhui Mi +2
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material…
Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
Qiang Xu, Jian Lv, Yanchao Wang +1
Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for large-scale calculations, most of those nonlocal KEDFs designed for the extended systems…
A linear scaling method to evaluate the ion-electron potential of crystalline solids
Xuecheng Shao, Wenhui Mi, Qiang Xu +2
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--elec…