53 citations · 83 across the 6 of their papers we have counts for
6 papers
Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
Yike Huang, Zuxin Jin, Linfeng Zhang +3
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncat…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Deep Learning Accelerated Quantum Transport Simulations in Nanoelectronics: From Break Junctions to Field-Effect Transistors
Jijie Zou, Zhanghao Zhouyin, Dongying Lin +4
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency ha…
Learning local equivariant representations for quantum operators
Zhanghao Zhouyin, Zixi Gan, MingKang Liu +3
Predicting quantum operator matrices such as Hamiltonian, overlap, and density matrices in the density functional theory (DFT) framework is crucial for material science. Current me…
Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with accuracy
Qiangqiang Gu, Zhanghao Zhouyin, Shishir Kumar Pandey +3
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the framework due to its computational inte…
Neural network representation of electronic structure from molecular dynamics
Qiangqiang Gu, Linfeng Zhang, Ji Feng
Despite their rich information content, electronic structure data amassed at high volumes in molecular dynamics simulations are generally under-utilized. We introduce…