CALYPSO structure prediction method and its wide application

作者: Hui Wang , Yanchao Wang , Jian Lv , Quan Li , Lijun Zhang

DOI: 10.1016/J.COMMATSCI.2015.09.037

关键词: ThrustRange (mathematics)Smart learningField (computer science)High pressureStructure (mathematical logic)ScratchAerospace engineeringComputer scienceSwarm behaviour

摘要: … We have recently developed an efficient CALYPSO (Crystal … Here we focus on CALYPSO methodology and its … generation are implemented in our CALYPSO method. Different strategies …

参考文章(124)
Yanchao Wang, Yanming Ma, Perspective: Crystal structure prediction at high pressures Journal of Chemical Physics. ,vol. 140, pp. 040901- 040901 ,(2014) , 10.1063/1.4861966
Yanchao Wang, Jian Lv, Li Zhu, Yanming Ma, CALYPSO: A method for crystal structure prediction Computer Physics Communications. ,vol. 183, pp. 2063- 2070 ,(2012) , 10.1016/J.CPC.2012.05.008
Guoying Gao, Roald Hoffmann, N. W. Ashcroft, Hanyu Liu, Aitor Bergara, Yanming Ma, Theoretical study of the ground-state structures and properties of niobium hydrides under pressure Physical Review B. ,vol. 88, pp. 184104- ,(2013) , 10.1103/PHYSREVB.88.184104
A. N. Kolmogorov, S. Shah, E. R. Margine, A. F. Bialon, T. Hammerschmidt, R. Drautz, New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. Physical Review Letters. ,vol. 105, pp. 217003- ,(2010) , 10.1103/PHYSREVLETT.105.217003
Godfrey T. Sill, Laurel L. Wilkening, Ice clathrate as a possible source of the atmospheres of the terrestrial planets Icarus. ,vol. 33, pp. 13- 22 ,(1978) , 10.1016/0019-1035(78)90020-9
Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, Jürg Hutter, QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach Computer Physics Communications. ,vol. 167, pp. 103- 128 ,(2005) , 10.1016/J.CPC.2004.12.014
Christophe L. Guillaume, Eugene Gregoryanz, Olga Degtyareva, Malcolm I. McMahon, Michael Hanfland, Shaun Evans, Malcolm Guthrie, Stanislav V. Sinogeikin, H-K. Mao, Cold melting and solid structures of dense lithium Nature Physics. ,vol. 7, pp. 211- 214 ,(2011) , 10.1038/NPHYS1864
Shanti Deemyad, James S. Schilling, Superconducting phase diagram of Li metal in nearly hydrostatic pressures up to 67 GPa Physical Review Letters. ,vol. 91, pp. 167001- ,(2003) , 10.1103/PHYSREVLETT.91.167001
Cláudia O. Ourique, Evaristo C. Biscaia, José Carlos Pinto, The use of particle swarm optimization for dynamical analysis in chemical processes Computers & Chemical Engineering. ,vol. 26, pp. 1783- 1793 ,(2002) , 10.1016/S0098-1354(02)00153-9
Mikhail I. Eremets, Alexander G. Gavriliuk, Ivan A. Trojan, Dymitro A. Dzivenko, Reinhard Boehler, Single-bonded cubic form of nitrogen Nature Materials. ,vol. 3, pp. 558- 563 ,(2004) , 10.1038/NMAT1146