An adaptive genetic algorithm for crystal structure prediction
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C Z Wang | C. Wang | K. Ho | Caizhuang Wang | Xin Zhao | Shunqing Wu | M. C. Nguyen | S. Q. Wu | R. Wentzcovitch | S Q Wu | M Ji | M C Nguyen | X Zhao | K Umemoto | R M Wentzcovitch | K M Ho | K. Umemoto | X. Zhao | M. Ji | K. Ho
[1] P. Brommer,et al. Effective potentials for quasicrystals from ab-initio data , 2006, 0704.0163.
[2] Yanli Wang,et al. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials , 2009 .
[3] Yanchao Wang,et al. Crystal structure prediction via particle-swarm optimization , 2010 .
[4] D. Cromer,et al. The Structures of Anatase and Rutile , 1955 .
[5] Li Zhu,et al. CALYPSO: A method for crystal structure prediction , 2012, Comput. Phys. Commun..
[6] J. C. Schön,et al. Global exploration of the energy landscape of solids on the ab initio level. , 2007, Physical chemistry chemical physics : PCCP.
[7] C. D. Gelatt,et al. Optimization by Simulated Annealing , 1983, Science.
[8] K. Hirose,et al. Pressure-volume-temperature relations in MgO: An ultrahigh pressure-temperature scale for planetary sciences applications , 2008 .
[9] John Maddox,et al. Waves caused by extreme dilution , 1988, Nature.
[10] J. Tsuchiya,et al. Phase transition in MgSiO3 perovskite in the earth’s lower mantle , 2004 .
[11] L. T. Wille,et al. Searching potential energy surfaces by simulated annealing , 1986, Nature.
[12] P. Brommer,et al. Potfit: effective potentials from ab initio data , 2007, 0704.0185.
[13] A. Oganov,et al. Evolutionary crystal structure prediction as a tool in materials design , 2008, Journal of physics. Condensed matter : an Institute of Physics journal.
[14] J. Tsuchiya,et al. Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures , 2011, Proceedings of the National Academy of Sciences.
[15] Roy L. Johnston,et al. The genetic algorithm : Foundations and applications in structure solution from powder diffraction data , 1998 .
[16] Renata M. Wentzcovitch,et al. Dissociation of MgSiO3 in the Cores of Gas Giants and Terrestrial Exoplanets , 2006, Science.
[17] Graeme Ackland,et al. Structure and elasticity of MgO at high pressure , 1997 .
[18] M E Eberhart,et al. Looking for design in materials design , 2004, Nature materials.
[19] A. Oganov,et al. Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer , 2004, Nature.
[20] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[21] F. Marumo,et al. The crystal structure of Zn2SiO4-II, a high-pressure phase of willemite , 1971 .
[22] J. Gale,et al. The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation , 1999 .
[23] Lnrr B. B. K,et al. Structure and elasticity of MgO at high pressure , 2007 .
[24] M. Mehl,et al. Linearized augmented plane wave electronic structure calculations for MgO and CaO , 1988 .
[25] Y. Ohishi,et al. Post-Perovskite Phase Transition in MgSiO3 , 2004, Science.
[26] Scott M. Woodley,et al. Prediction of crystal structures using evolutionary algorithms and related techniques , 2004 .
[27] L. V. D. Phil.. LV. Results of crystal analysis.—III. , 1916 .
[28] K. Waltersson,et al. The crystal structure of Cs[VOF3] · 12H2O , 1979 .
[29] J. Maddox. Crystals from first principles , 1988, Nature.
[30] Chris J Pickard,et al. Ab initio random structure searching , 2011, Journal of physics. Condensed matter : an Institute of Physics journal.
[31] G. Chin,et al. Note on the Hf-Co phase diagram , 1978 .
[32] Ho,et al. Molecular geometry optimization with a genetic algorithm. , 1995, Physical review letters.
[33] L. T. Wille. Searching potential energy surfaces by simulated annealing , 1987, Nature.
[34] Artem R. Oganov,et al. Ab initio lattice dynamics and structural stability of MgO , 2003 .
[35] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[36] K. Ho,et al. Identification of post-pyrite phase transitions in SiO2 by a genetic algorithm , 2011 .
[37] Qiang Zhu,et al. New developments in evolutionary structure prediction algorithm USPEX , 2013, Comput. Phys. Commun..
[38] J. Tsuchiya,et al. Phase transition in MgSiO 3 perovskite in the earth's lower mantle , 2004 .
[39] Renata M. Wentzcovitch,et al. Two-stage dissociation in MgSiO3 post-perovskite , 2011 .
[40] J. Doye,et al. Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms , 1997, cond-mat/9803344.
[41] Renata M. Wentzcovitch,et al. Ultrahigh-pressure phases of H2O ice predicted using an adaptive genetic algorithm , 2011, 1108.4164.
[42] S. Goedecker. Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems. , 2004, The Journal of chemical physics.
[43] Post-perovskite Phase Transition in MgSiO , 2022 .