项目意义及重要性: 材料计算设计是材料科学、物理学和计算科学等诸多学科交叉结合、相互渗透而产生的新兴领域,各工业发达国家都把它列为21世纪重点支持的研究方向。本项目以国民经济中重要材料技术科学问题为目标,以相关科学的理论和实验成果为基础,以近年高速发展的高性能计算技术为手段,以有重要应用前景的材料为发展对象,有选择地推动我国关键高性能新材料的研制;同时建立我国的计算材料科学体系,在当代国际“知识经济”的激烈竞争中,取得我国应有的地位。项目的意义在于: Project Significance and Importance: Material Computing Design is an emerging field of interdisciplinary and interdisciplinary materials science, physics and computational science. All industrialized countries have listed it as the key research direction supported by the 21st century. Based on the relevant scientific theories and experimental achievements, the project takes the high-performance computing technology developed rapidly in recent years as a measure, the material with important application prospects as the development target, and has the choice of To promote the development of China’s key high-performance new materials; at the same time to establish China’s scientific system of computing materials in the contemporary international “knowledge-based economy” fierce competition, to obtain our due status. The significance of the project is: