文章信息/Info

Title:

MatCloud-QE: A Cloud-Native High-ThroughputFirst-Principles Simulation Software Package

文章編號:

1674-3962(2024)11-1007-09

作者:

楊小渝; 郝德博; 舒城; 許立芳; 梁亞男; 馬新杰

1. 中國科學院計算機網絡信息中心，北京 100190 2. 中國科學院大學，北京 100049 3. 北京邁高材云科技有限公司，北京 100190

Author(s):

YANG Xiaoyu; HAO Debo; SHU Cheng; XU Lifang; LIANG Yanan; MA Xinjie

1. Computer Network Information Centre，Chinese Academy of Sciences,Beijing 100190, China 2. University of Chinese Academy of Sciences, Beijing 100049, China 3. Beijing Maigao MatCloud Co., Ltd., Beijing 100190, China

關鍵詞:

MatCloud-QE第一性原理計算程序包; MatCloud+材料云; 第一性原理計算; 高通量材料計算; 云原生

Keywords:

MatCloud-QE first-principles simulation software package;  MatCloud+ cloud platform;  first-principles simulation;  high-throughput materials simulation; Cloud native

分類號:

TB30;TP319

DOI:

10.7502/j�眎ssn.1674-3962.202202023

文獻標志碼:

A

摘要:

國內開展第一性原理計算總是局限于某一兩個商業軟件，不僅需要軟件使用許可，而且還需要下載、安裝到本地，再通過人工部署到高性能計算集群才能開展使用，極大地限制了科研人員開展第一性原理計算。為了解決這個問題，作者團隊基于Quantum ESPRESSO第一性原理計算內核，進一步開發了高通量第一性原理計算加速算法、參數智能推薦算法、輸入結構統一算法、自動后處理引擎、組件化引擎、圖形化引擎、更多物性計算功能以及MatCloud+接口等算法程序，形成了具有云原生特點的第一性原理計算程序包：MatCloud-QE；進一步通過接入MatCloud+材料云，使用戶僅通過瀏覽器就可在線開展第一性原理計算和數據自動化采集和管理，極大地方便了用戶開展第一性原理計算以及高通量計算篩選，且無需軟件使用許可。以面向太陽能電池應用的無機鈣鈦礦Rb1-xCsxPbI3的材料特性的第一性原理計算為例，說明通過MatCloud+材料云平臺使用MatCloud�睶E第一性原理計算程序包可進行能隙、態密度和光學性質的計算，計算結果不僅和文獻報道結果相符，且整個計算過程減少人工干預次數可達90%以上，極大地提高了效率。目前，MatCloud-QE第一性原理計算程序包深度集成在MatCloud+材料云平臺，用戶通過云端才能使用，該模式為用戶提供了豐富的計算資源和一站式第一性原理計算服務。

Abstract:

In China, carrying out first�瞤rinciples 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 interface(API) to MatCloud+ cloud platform, forming a Cloud-native first-principles simulation software package, namely MatCloud�睶E. Through the MatCloud+ cloud platform, users can carry out QE first�瞤rinciples 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 properties of inorganic perovskite Rb1-xCsxPbI3 as an example, showing that the MatCloud-QE first�瞤rinciples simulation package can be used through the MatCloud+ cloud platform to calculate energy gap, state density and optical properties. The calculation 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.