SHI Siqi1,2, XU Jiwei1, CUI Yanhua3, LU Xiaogang2, OUYANG Chuying4, ZHANG Yanshu5, ZHANG Wenqing2
1. School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China;
2. Materials Genome Institute, Shanghai University, Shanghai 200444, China;
3. Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621000, China;
4. Department of Physics, Jiangxi Normal University, Nanchang 330022, China;
5. Advanced Manufacturing Technology Center, China Academy of Machinery Science & Technology, Beijing 100083, China
Abstract：Multiscale models and simulations play a significant role in the "Materials Genome Initiative". This article reviews computational methods at spatial scale from quantum to microscopy, mesoscopy, and macroscopy, and at temporal scale from picosecond to nanosecond, and microsecond. The corresponding techniques ranging from first- principles calculation to molecular dynamics, macroscopic thermodynamics/kinetics models and simulations, and finite element methods are introduced.
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2015, Vol. 33 
