Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW [0.03%]
基于机器学习的从头算熔化性质计算加速及其在高熵合金TaVCrW中的应用
Li-Fang Zhu,Fritz Körmann,Qing Chen et al.
Li-Fang Zhu et al.
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting...
High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses [0.03%]
高通量密度泛函微扰理论和机器学习预测红外线、压电和介电响应
Kamal Choudhary,Kevin F Garrity,Vinit Sharma et al.
Kamal Choudhary et al.
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by ...
Jiaqi Zhou,Samuel Poncé,Jean-Christophe Charlier
Jiaqi Zhou
The conversion efficiency from charge current to spin current via the spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations involving both charge conductivity and spin Hall conductivity,...
Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning [0.03%]
基于温度驱动主动学习的金属有机框架量子精度机器学习势能函数
Abhishek Sharma,Stefano Sanvito
Abhishek Sharma
Understanding structural flexibility of metal-organic frameworks (MOFs) via molecular dynamics simulations is crucial to design better MOFs. Density functional theory (DFT) and quantum-chemistry methods provide highly accurate molecular dyn...
MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks [0.03%]
MEPO-ML：一种鲁棒的图注意力网络模型用于金属有机框架材料的部分原子电荷的快速生成
Jun Luo,Omar Ben Said,Peigen Xie et al.
Jun Luo et al.
Accurate computation of the gas adsorption properties of MOFs is usually bottlenecked by the DFT calculations required to generate partial atomic charges. Therefore, large virtual screenings of MOFs often use the QEq method which is rapid, ...
Karim Zongo,Hao Sun,Claudiane Ouellet-Plamondon et al.
Karim Zongo et al.
Si and its oxides have been extensively explored in theoretical research due to their technological importance. Simultaneously describing interatomic interactions within both Si and SiO2 without the use of ab initio methods is considered ch...
Ruslan Mushkaev,Francesco Petocchi,Viktor Christiansson et al.
Ruslan Mushkaev et al.
The multi-tier G W+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for describing...
Localization and segmentation of atomic columns in supported nanoparticles for fast scanning transmission electron microscopy [0.03%]
支持纳米粒子的原子柱的定位和分割以实现快速扫描透射电子显微镜技术
Henrik Eliasson,Rolf Erni
Henrik Eliasson
To accurately capture the dynamic behavior of small nanoparticles in scanning transmission electron microscopy, high-quality data and advanced data processing is needed. The fast scan rate required to observe structural dynamics inherently ...
Ab initio framework for deciphering trade-off relationships in multi-component alloys [0.03%]
从头算框架解析多组元合金中的权衡关系
Franco Moitzi,Lorenz Romaner,Andrei V Ruban et al.
Franco Moitzi et al.
While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use in searching for optimal trade-offs between competing properties is hampered by high com...
Louis Ponet,Enrico Di Lucente,Nicola Marzari
Louis Ponet
Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutio...