Structure Prediction of Solids: Heuristic Algorithms for Local Optimization on Hartree-Fock Level

Ž.P. Čančarević; J.C. Schön; Martin Jansen

doi:10.4028/www.scientific.net/MSF.453-454.71

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Structure Prediction of Solids: Heuristic Algorithms for Local Optimization on Hartree-Fock Level
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Structure Prediction of Solids: Heuristic Algorithms for Local Optimization on Hartree-Fock Level

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Materials Science Forum (Volumes 453-454)

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71-76

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https://doi.org/10.4028/www.scientific.net/MSF.453-454.71

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Online since:

May 2004

Authors:

Ž.P. Čančarević, J.C. Schön, Martin Jansen

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Ab Initio Calculation, Cell Optimization, Computer Chemistry, Energy Landscape, Heuristic Algorithm , Solid-State Structures, Structure Candidates, Structure Prediction

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References

[1] J. C. Schön, M. Jansen, Angew. Chem. Int. Ed. Eng., 35, 1286 (1996).

Google Scholar

[2] D. J. Wales, H. A. Scheraga, Science, 285, 1368 (1999).

Google Scholar

[3] C. Mellot-Draznieks, J. M. Newsam, A. M. Gorman, C. M. Freeman, G. Férey, Angew. Chem. Int. Ed. Eng., 39, 2270 (2000).

DOI: 10.1002/1521-3773(20000703)39:13<2270::aid-anie2270>3.0.co;2-a

Google Scholar

[4] J.C. Schön, M. Jansen, Z. Kristallogr., 216, 307 and 361 (2001).

Google Scholar

[5] C. Mellot-Draznieks, S. Girard, G. Ferey, J.C. Schon, Z. Cancarevic, M. Jansen, Chem. Eur. J., 8, 4102 (2002).

Google Scholar

[6] M. Jansen, Angew. Chem. Int. Ed., 41, 3746 (2002).

Google Scholar

[7] J. Pannetier Pannetier, J. Bassas-Alsina, J. Rodriguez-Carvajal, V. Caignaert, Nature, 346, 343 (1990).

DOI: 10.1038/346343a0

Google Scholar

[8] C. M. Freeman, J. M. Newsam, S. M. Levine, C. R. A. Catlow, J. Mater. Chem., 3, 531 (1993).

Google Scholar

[9] H. Putz , J. C. Schön, M. Jansen, J. Appl. Cryst., 32, 864 (1999).

Google Scholar

[10] S. M. Woodley, P. D Battle., J.D. Gale, C. R. A. Catlow, Phys. Chem. Chem. Phys., 1, 2535 (1999).

Google Scholar

[11] A. Vegas, A. Grzechnik, K. Syassen, I. Loa, M. Hanfland, M. Jansen, Acta Cryst. B, 57, 151 (2001).

Google Scholar

[12] W. Bühler, H. Bill, Helv. Phys. Acta, 50, 431 (1977).

Google Scholar

[13] J. C. Schön, M.A.C. Wevers, M. Jansen, J. Mater. Chem., 11, 69 (2001).

Google Scholar

[14] S. Kirkpatrick, C. D. Gelatt, M. P. Vecchi, Science , 220, 671 (1983).

Google Scholar

[15] A. Hannemann, R. Hundt, J. C. Schön, M. Jansen, J. Appl. Cryst., 31, 922 (1998).

Google Scholar

[16] R. Hundt, J. C. Schön, A. Hannemann, M. Jansen, J. Appl. Cryst., 32, 413 (1999).

Google Scholar

[17] R. Hundt, KPLOT: A Program for Plotting and Investigating of Crystal Structures, University of Bonn, Germany (1979).

Google Scholar

[18] V. R. Saunders, R. Dovesi, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, C. M. Zizovich-Wilson, CRYSTAL 98, University of Torino, (1999).

Google Scholar

[19] F. D. Murnaghan, Proc. Nat. Acad. Sci., 30, 244 (1944).

Google Scholar

[20] A A. Lichanot, E. Apra, R. Dovesi, Phys. Stat. Sol. b, 177, 157 (1993).

Google Scholar

[21] J. C. Schön, Z. Cancarevic, M. Jansen, in prep.

Google Scholar

[22] Z. Cancarevic, J. C. Schön, M. Jansen, unpubl.

Google Scholar

[23] D. Fischer, Z. Cancarevic, J. C. Schön, M. Jansen, subm. to Z. Anorg. Allg. Chemie., in press.

Google Scholar