17 citations · 19 across the 8 of their papers we have counts for
7 papers · 1 filter
Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening
Aiqin Yang, Dian Jin, Mingkang Liu +4
Discovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet rem…
Integrating Deep-Learning-Based Magnetic Model and Non-Collinear Spin-Constrained Method: Methodology, Implementation and Application
Daye Zheng, Xingliang Peng, Yike Huang +8
We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic…
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…
Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals
Renxi Liu, Daye Zheng, Xinyuan Liang +3
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the…
Calculation of Berry curvature using nonorthogonal atomic orbitals
Jin Gan, Daye Zheng, Lixin He
We present a derivation of the full formula to calculate the Berry curvature on non-orthogonal numerical atomic orbital (NAO) bases.Because usually, the number of NAOs is larger th…
First-principles study of magnetic structures of triangular antiferromagnets NaYbS and NaYbO
Da-Ye Zheng, Zhen-Xiong Shen, Meng Zhang +1
We investigate the magnetic interactions in triangular rare-earth delafossites materials NaYbO and NaYbS via first-principles calculations. The calculated Curie-Weiss tempe…