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A Spin-dependent Machine Learning Framework for Transition Metal Oxide Battery Cathode Materials

Autor: Hu, Taiping, Yang, Teng, Liu, Jianchuan, Deng, Bin, Huang, Zhengtao, Wang, Xiaoxu, Dai, Fuzhi, Zhou, Guobing, Fu, Fangjia, Tuo, Ping, Xu, Ben, Xu, Shenzhen

Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However, the challeng

Externí odkaz: http://arxiv.org/abs/2309.01146

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DeePKS Model for Halide Perovskites with the Accuracy of Hybrid Functional

Autor: Ou, Qi, Tuo, Ping, Li, Wenfei, Wang, Xiaoxu, Chen, Yixiao, Zhang, Linfeng

Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory (DFT) within the generalized gradient approximation (

Externí odkaz: http://arxiv.org/abs/2306.14486

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DeePMD-kit v2: A software package for Deep Potential models

Publikováno v: J. Chem. Phys. 159, 054801 (2023)

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the f

Externí odkaz: http://arxiv.org/abs/2304.09409

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Hybrid nano-domain structures of organic-inorganic perovskites from molecule-cage coupling effects

Autor: Tuo, Ping, Li, Lei, Wang, Xiaoxu, Xu, Bo, Chen, Jianhui, Zhong, Zhicheng, Dai, Fu-Zhi

In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we employed D

Externí odkaz: http://arxiv.org/abs/2209.12445

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Akademický článek

C/Co3O4/Diatomite Composite for Microwave Absorption

Autor: Yan Liao, Dashuang Wang, Wenrui Zhu, Zhilan Du, Fanbo Gong, Tuo Ping, Jinsong Rao, Yuxin Zhang, Xiaoying Liu

Publikováno v: Molecules, Vol 29, Iss 18, p 4336 (2024)

Transition metal oxides have been widely used in microwave-absorbing materials, but how to improve impedance matching is still an urgent problem. Therefore, we introduced urea as a polymer carbon source into a three-dimensional porous structure modif

Externí odkaz: https://doaj.org/article/bb30e0f8c17242dfb21a854eaaf63c99