72 citations · 90 across the 8 of their papers we have counts for
11 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…
High-Pressure Crystal Structure Database
Zhenyu Wang, Qingchang Wang, Junwen Duan +7
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across indiv…
Bridging Theory and Experiment in Materials Discovery: Machine-Learning-Assisted Prediction of Synthesizable Structures
Yu Xin, Peng Liu, Zhuohang Xie +6
Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experi…
Self-Optimizing Machine Learning Potential Assisted Automated Workflow for Highly Efficient Complex Systems Material Design
Jiaxiang Li, Junwei Feng, Jie Luo +9
Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure predicti…
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…
Theory of polarization-switchable electrical conductivity anisotropy in nonpolar semiconductors
Hong Jian Zhao, Yanchao Wang, Laurent Bellaiche +1
The anisotropic propagation of particles is a fundamental transport phenomenon in solid state physics. As for crystalline semiconductors, the anisotropic charge transport opens nov…
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…
Deep learning generative model for crystal structure prediction
Xiaoshan Luo, Zhenyu Wang, Pengyue Gao +4
Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in na…
Engineering ferroelectricity in monoclinic hafnia
Hong Jian Zhao, Yuhao Fu, Longju Yu +4
Ferroelectricity in the complementary metal-oxide semiconductor (CMOS)-compatible hafnia (HfO) is crucial for the fabrication of high-integration nonvolatile memory devices. Ho…
Stabilization of S3O4 at High Pressure-Implications for the Sulfur Excess Paradox
Siyu Liu, Pengyue Gao, Andreas Hermann +5
The geological conundrum of sulfur excess refers to the finding that predicted amounts of sulfur, in the form of SO2, discharged in volcanic eruptions much exceeds the sulfur avail…