2 papers
physics.chem-ph2026
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…
cond-mat.mtrl-sci2025
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…