Zero Energy Anomaly in One-Dimensional Anderson Lattice with Exponentially Correlated Weak Diagonal Disorder

We calculated numerically the localization length of one-dimensional Anderson model with correlated diagonal disorder. For zero energy point in the weak disorder limit, we showed that the localization length changes continuously as the correlation of the disorder increases. We found that higher order terms of the correlation must be included into the current perturbation result in order to give the correct localization length, and to connect smoothly the anomaly at zero correlation with the perturbation result for large correlation.     

支撑材料基因工程的高通量材料集成计算平台

总结材料计算和数据管理面临的挑战,阐述高通量材料集成计算的内涵,介绍我们在国内率先研制出的高通量材料集成计算平台和软件框架MatCloud.平台支持与不同高性能计算集群的动态绑定,基于图形化界面的第一性原理计算流程设计、持久化、解析和执行;大批量计算作业的生成、提交、运行监控,及容错和纠错的自动流程实现;支持数据的提取、规范化加工、及自动存储等.MatCloud形成了一个高通量材料集成计算软件框架,支持个性化插件的快速研发.     

MatChat: A large language model and application service platform for materials science

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these chemical processes accurately. However, recent advancements in generative artificial intelligence(GAI), including automated text generation and question–answering systems, coupled with fine-tuning techniques, have facilitated the deployment of large-scale AI ...     

Lu-H-N Phase Diagram from First-Principles Calculations

Employing a comprehensive structure search and high-throughput first-principles calculation method on 1561 compounds,the present study reveals the phase diagram of Lu-H-N.In detail,the formation energy landscape of Lu-H-N is derived and utilized to assess the thermodynamic stability of each compound that is created via element substitution.The result indicates that there is no stable ternary structure in the Lu-H-N chemical system,however,metastable ternary structures,such as Lu₂₀H