In China,carrying out first-principles simulation is always limited to 1～2 commercial softwares,these softwares not only require software licenses,but also need to be downloaded and manually deployed to high-performance computing clusters,which greatly restricts the application of first-principles simulations.Based on fundamental Quantum ESPRESSO first-principles simulation package,we developed AI-driven high-throughput first-principles simulation acceleration algorithm,parameter intelligent recommendation algorithm,input structure unifying algorithm,automatic post-processing engine,component engine,graphical engine,more simulation functions,and application programming in-terface(API)to MatCloud+cloud platform,forming a Cloud-native first-principles simulation software package,namely MatCloud-QE.Through the MatCloud+cloud plat-form,users can carry out QE first-principles simulation and data management on-line only through the Web browser without downloading or installing any third-party softwares.This paper takes the first-principles simulation of material proper-ties of inorganic perovskite Rb1-xCsxPbI3 as an example,showing that the MatCloud-QE first-principles simulation package can be used through the MatCloud+cloud platform to calculate energy gap,state density and optical properties.The calcula-tion results are not only consistent with the results from literatures,but also reduce the number of manual interventions by more than 90％during the entire computing process,which greatly improves efficiency.
万方数据
维普
