17 citations · 38 across the 10 of their papers we have counts for
11 papers
Atomistic prediction of magnetic behaviour across chemistry, structure and temperature
Ruosong Shi, Chengbing Chen, Bicheng Liu +15
Controlling magnetic phases and properties through composition and external conditions is central to the development of magnetic materials. Atomistic foundation models offer a rout…
Iterative minimization in reduced density matrix functional theory for periodic systems
Kai Luo, Jingang Han, Peize Lin +3
Reduced density matrix functional theory (RDMFT) offers a route beyond Kohn-Sham density functional theory for strongly correlated systems, yet practical calculations for periodic…
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…
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
Wenfei Li, Qi Ou, Yixiao Chen +9
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanica…
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…
Retention and Recycling of Deuterium in Liquid Lithium-Tin Slab Studied by First-Principles Molecular Dynamics
Daye Zheng, Zhen-Xiong Shen, Mohan Chen +2
Understanding the retention and recycling of hydrogen isotopes in liquid metal plasma-facing materials such as liquid Li, Sn, and Li-Sn are of fundamental importance in designing m…
First-principles molecular dynamics study of deuterium diffusion in liquid tin
Xiaohui Liu, Daye Zheng, Xinguo Ren +2
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors.…