From the 1 of 4 linked papers with an AI index.
4 papers
Iterative minimization in reduced density matrix functional theory for periodic systems
Kai Luo, Jingang Han, Peize Lin +3
The paper presents a basis‑independent, planewave implementation of reduced density matrix functional theory for periodic solids, using iterative minimization techniques to optimiz…
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…
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…
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…