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.
维普
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