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GAO Peng-Yue, LV Jian, WANG Yan-Chao, MA Yan-Ming. Structure prediction via intelligent global optimization algorithms[J]. PHYSICS, 2017, 46(9): 582-589. DOI: 10.7693/wl20170902
Citation: GAO Peng-Yue, LV Jian, WANG Yan-Chao, MA Yan-Ming. Structure prediction via intelligent global optimization algorithms[J]. PHYSICS, 2017, 46(9): 582-589. DOI: 10.7693/wl20170902
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Structure prediction via intelligent global optimization algorithms

  • State Key Lab of Superhard Materials,College of Physics,Jilin University,Changchun 130012,China

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  • Received Date: August 08, 2017
  • Published Date: September 11, 2017
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    • Abstract
  • Atomic structure is the basis for deep understanding of various physical and chemical properties of condensed matter. In recent years, with the rapid development of global optimization algorithms and first-principles methods, it has become possible to determine or predict the atomic structure through theoretical calculations with only information about the chemical composition and external conditions. This article will briefly introduce the basic principles of current theoretical structure prediction methods, with particular emphasis on the swarm-intelligence based CALYPSO method and its applications.
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    • References (30)
  • [1]
    Baletto F，Ferrando R. Rev. Mod. Phys.，2005，77：371
    [2]
    Maddox J. Nature，1988，345：201
    [3]
    Wales D，Doye J. J. Phys. Chem. A，1997，101：5111
    [4]
    Kirkpatrick S，Gelatt C D，Vecchi M P. Science，1983，220：671
    [5]
    Goedecker S. J. Chem. Phys.，2004，120：991
    [6]
    Pickard C J，Needs R J. J. Phys.: Condens. Matter，2011，23：53201
    [7]
    Goldberg D E，Holland J H. Mach. Learn.，1988，3：95
    [8]
    Deaven D M，Ho K M. Phys. Rev. Lett.，1995，75：288
    [9]
    Woodley S M，Battle P D，Gale J D et al. Phys. Chem. Chem. Phys.，1999，1：2535
    [10]
    Ma Y，Eremets M，Oganov A R et al. Nature，2009，458：182
    [11]
    Oganov A R，Chen J，Gatti C et al. Nature，2009，457：863
    [12]
    Shang C，Liu Z P. J. Chem. Theory Comput.，2013，9：1838
    [13]
    Shang C，Zhang X J，Liu Z P. Phys. Chem. Chem. Phys.，2014，16：17845
    [14]
    Zhai H J，Zhao Y F，Li WL et al. Nat. Chem.，2014，6：727
    [15]
    Zhang YY，Gao W，Chen S et al. Comput. Mater. Sci.，2015，98：51
    [16]
    Wang Y，Lv J，Zhu L et al. Phys. Rev. B，2010，82：094116
    [17]
    Wang Y，Lv J，Zhu L et al. Comput. Phys. Commun.，2012，183：2063
    [18]
    Wang Y，Liu H，Lv J et al. Nat. Commun.，2011，2：563
    [19]
    Wang H，Wang Y，Lv J et al. Comput. Mater. Sci.，2016，112：406
    [20]
    Struzhkin V V. Science，2002，298：1213
    [21]
    Matsuoka T，Shimizu K. Nature，2009，458：186
    [22]
    Lv J，Wang Y，Zhu L et al. Phys. Rev. Lett.，2011，106：015503
    [23]
    Guillaume C L，Gregoryanz E，Degtyareva O et al. Nat. Phys.，2011，7：211
    [24]
    Marqués M，McMahon M I，Gregoryanz E et al. Phys. Rev. Lett.，2011，106：095502
    [25]
    Caldwell WA. Science，1997，277：930
    [26]
    Zhu L，Liu H，Pickard C J et al. Nat. Chem.，2014，6：644
    [27]
    Ashcroft NW. Phys. Rev. Lett.，2004，92：187002
    [28]
    Li Y，Hao J，Liu H et al. J. Chem. Phys.，2014，140：174712
    [29]
    Drozdov A P，Eremets M I，Troyan I A et al. Nature，2015，525：73
    [30]
    Wang H，Tse J S，Tanaka K et al. Proc. Natl. Acad. Sci.，2012，109：6463
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