Materials design has been the subject of topical interests in materials, chemical and physical sciences. Atomistic structures of materials occupy a central and often critical role, when establishing a correspondence between materials performance and their basic compositions [1]. Theoretical prediction of atomistic structures of materials with the only given information of chemical compositions becomes crucially important, but it is extremely difficult as it basically involves in exploring a huge number of energy minima on the potential energy surface. The development of global optimization method on efficient exploration of energy surface is essential to solve the structure prediction problem. We have developed an CALYPSO approach [2-3] for structure prediction from “scratch” based on swarm algorithm by taking the advantage of swarm intelligence and structures smart learning. The method has been coded into CALYPSO software (http://www.calypso.cn) which is free for academic use. Currently, CALYPSO method is able to design structures of three-dimensional crystals [2], isolated nanoclusters or molecules [4], surface reconstructions [5], and two-dimensional layers [6]. The applications of CALYPSO into purposed design of materials (e.g., high-pressure superconductors [7] and superhard materials [8]) were successful and received a number of experimental confirmations. Our design of superhard materials [8] introduced a useful scheme, where the hardness value (instead of energy for conventional structure prediction) has been employed as the global variable function. This strategy might also be applicable into design of materials with other desired functional properties (e.g.,desirable bandgaps, etc.). For such a structural design, a well-understood structure to functional property formulation is required. An emergent application is seen on design of electride materials. References: [1]Y. Wang, et al., J. Phys.: Condens. Matter 27, 203203 (2015). [2] Y. Wang, J. Lv, L.Zhu, and Y. Ma, Phys. Rev. B 82, 094116 (2010). [3] Y. Wang, J. Lv, L.Zhu, and Y. Ma, Comput. Phys. Commun. 183, 2063 (2012). [4] J. Lv, Y. Wang, L.Zhu, and Y. Ma, J. Chem. Phys. 137, 084104 (2012). [5] S. Lu, Y. Wang, H. Liu, M. Miao, and Y. Ma, Nature Commun. 5, 3666 (2014). [6] Y. Wang, et al., J. Chem. Phys. 137, 224108 (2012). [7] Y. Li, J. Hao, H. Liu, Y. Li, and Y. Ma, J. Chem. Phys. 140, 174712 (2014). [8]X. Zhang, et al., J. Chem. Phys. 138, 114101 (2013).

CALYPSO: A structure design method for materials discovery

251st National Meeting (2016)

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