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近年来,随着第一性原理计算和材料结构预测方法的发展,只根据给定化学组分的材料结构设计和预测成为可能,并迅速成为科学研究的热点,呈现出了激动人心的发展趋势.目前,材料结构预测研究已经在三维晶体材料、二维层状材料、二维表面重构和零维团簇的结构设计等方面取得了一大批原始创新性成果.未来,材料结构预测方法会更加广泛地应用于结构现象丰富的研究领域,有力推动我国物理、化学、材料、地球、生物、工程等学科的发展,为我国国民经济的发展和国防建设做出贡献.CALYPSO结构预测方法和软件由我国自主发展(http://www.calypso.cn),学术使用免费,目前被40多个
In recent years, with the development of first-principles calculations and material structure prediction methods, it is possible to design and predict material structures based only on given chemical compositions and quickly become a hot area for scientific research, presenting an exciting trend of development At present, the research on material structure prediction has made a great deal of original and innovative achievements in the design of three-dimensional crystal materials, two-dimensional layered materials, two-dimensional surface reconstruction and zero-dimensional clusters.In the future, More widely used in the field of structural phenomena rich research, and vigorously promote the development of physics, chemistry, materials, earth, biology, engineering and other disciplines in our country to contribute to the development of our national economy and national defense construction.CALYPSO structure prediction methods and software By our own development (http://www.calypso.cn), academic use free of charge, currently more than 40