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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…
cond-mat.mtrl-sci2024
Effects of Non-local Pseudopotentials on the Electrical and Thermal Transport Properties of Aluminum: A Density Functional Theory Study
Qianrui Liu, Mohan Chen
Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula…
cond-mat.mtrl-sci2023
Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Towards a Universal Model
Jianchuan Liu, Xingchen Zhang, Tao Chen +4
Rapid advancements in machine-learning methods have led to the emergence of machine-learning-based interatomic potentials as a new cutting-edge tool for simulating large systems wi…