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Volumn 124, Issue 24, 2006, Pages

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM COMPOUNDS; CRYSTALLOGRAPHY; ELECTRON ENERGY LEVELS; EVOLUTIONARY ALGORITHMS; MOLECULAR STRUCTURE;

EID: 33745634670     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2210932     Document Type: Article
Times cited : (2284)

References (90)
  • 21
    • 33745631695 scopus 로고    scopus 로고
    • note
    • Although an exhaustive search for all metastable structures is hardly possible.
  • 25
    • 33745607525 scopus 로고    scopus 로고
    • note
    • Usually called "genetic crossover" or "two-parent variation operator."
  • 26
    • 33745609970 scopus 로고    scopus 로고
    • note
    • Like the method of Deaven and Ho (Ref. 12), our evolutionary algorithm involves the local optimization of each generated structure and a real-space representation of the atomic positions. Note that the method of Ref. 12 was developed specifically for molecules and has never been adapted or applied to the prediction of structures of crystals.
  • 27
    • 33745635271 scopus 로고    scopus 로고
    • C. W. Glass, A. R. Oganov, and N. Hansen, (unpublished)
    • C. W. Glass, A. R. Oganov, and N. Hansen, (unpublished)
  • 28
    • 33745604847 scopus 로고    scopus 로고
    • note
    • The hard constraints are the minimum acceptable interatomic distance, the minimum value of a lattice parameter, and the minimum and maximum cell angles. The minimum interatomic distance is usually set to values about 0.7 Å, to exclude unphysical starting structures and problems with large pseudopotential core overlaps. The minimum length of a lattice parameter is usually set to less than the diameter of the largest atom under pressure, and the cell angles are allowed to take values between ∼60° and -120° (according to a well-known crystallographic theorem, cells with all other angles can always be transformed to cells with angles between 60° and 120° and having shorter cell vectors). These options can also be used to restrict the search space if any information about the cell shape is available (e.g., that the cell is cubic, hexagonal, etc.).
  • 32
    • 0035535380 scopus 로고    scopus 로고
    • Finite-temperature free energy calculations are currently very expensive within the ab initio framework. At the same time, with atomistic potentials free energy calculations are easily affordable. For ab initio free energy calculations, two strategies can be employed. One is the quasiharmonic approximation using phonon spectra calculated from density functional perturbation theory; for a review see S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Gianozzi, Rev. Mod. Phys. 73, 515 (2001);
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 515
    • Baroni, S.1    De Gironcoli, S.2    Dal Corso, A.3    Gianozzi, P.4
  • 41
    • 33745599037 scopus 로고    scopus 로고
    • note
    • 3 (at 50, 80, and 150 GPa with 5, 10, and 20 at./cell; also at experimental cell parameters of postaragonite, 10 at./cell).
  • 58
    • 3142712098 scopus 로고    scopus 로고
    • edited by R. M. Hazen and R. T. Downs (Mineralogical Society of America, Washington, D. C.)
    • R. J. Hemley and P. Dera, in Reviews in Mineralogy and Geochemistry, edited by R. M. Hazen and R. T. Downs (Mineralogical Society of America, Washington, D. C., 2000), Vol. 41, pp. 335-419.
    • (2000) Reviews in Mineralogy and Geochemistry , vol.41 , pp. 335-419
    • Hemley, R.J.1    Dera, P.2
  • 76
    • 33745589685 scopus 로고    scopus 로고
    • note
    • Because in shock compression temperature increases very quickly with pressure.
  • 80
    • 33745597267 scopus 로고    scopus 로고
    • note
    • 2CO urea molecules. Different packings of urea molecules were identified, the most stable one corresponds to the tetragonal structure of urea (Fig. 11) experimentally known to be stable at ambient conditions.
  • 90
    • 33745590059 scopus 로고    scopus 로고
    • private communication
    • S. Ono (private communication).
    • Ono, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.