Geodesic
Gradientless parallel geometry optimization of Bi$_5^{3+}$ cluster and its luminescent properties
Numerical methods and programming, Tome 13 (2012) no. 2, pp. 341-346.

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The results of quantum-chemistry calculations of ground and excited states of the bismuth polycation Bi$_5^{3+}$ are discussed. The polycation geometries that correspond to a minimum of energy of excited states are found. The SO-CI (spin-orbital configurational interaction) are used in calculations. In order to optimize the energies of excited states of the Bi$_5^{3+}$ cluster, a gradientless minimization algorithm is proposed. A program that implements this algorithm for parallel data processing on multiple cores is developed. A significant influence of the Jahn-Teller effect on the luminescent properties of the bismuth polycation is shown.
Keywords: gradientless optimization; bismuth polycations; quantum chemistry; parallel computing; spin-orbit interaction; configuration interaction; near-IR photoluminescence; subvalent bismuth. 
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     author = {E. D. Maslennikov and A. N. Romanov and I. V. Oferkin and A. V. Sulimov and V. B. Sulimov},
     title = {Gradientless parallel geometry optimization of {Bi}$_5^{3+}$ cluster and its luminescent properties},
     journal = {Numerical methods and programming},
     pages = {341--346},
     publisher = {mathdoc},
     volume = {13},
     number = {2},
     year = {2012},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMP_2012_13_2_a5/}
}
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E. D. Maslennikov; A. N. Romanov; I. V. Oferkin; A. V. Sulimov; V. B. Sulimov. Gradientless parallel geometry optimization of Bi$_5^{3+}$ cluster and its luminescent properties. Numerical methods and programming, Tome 13 (2012) no. 2, pp. 341-346. http://geodesic.mathdoc.fr/item/VMP_2012_13_2_a5/