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: http://num-meth.srcc.msu.ru/english/zhurnal/tom_2012/v13r137.html
Дата изменения: Thu Sep 6 14:39:09 2012 Дата индексирования: Mon Oct 1 22:58:36 2012 Кодировка: ISO8859-5 |
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"Gradientless parallel geometry optimization of Bi
3+
5
cluster and its luminescent properties" Maslennikov E.D., Romanov A.N., Oferkin I.V., Sulimov A.V., Sulimov V.B. |
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The results of quantum-chemistry calculations of ground and excited states of the bismuth polycation Bi 3+ 5 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 3+ 5 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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Romanov A.N. e-mail: alexey.romanov@list.ru;
Sulimov V.B. e-mail: vladimir.sulimov@gmail.com
Maslennikov E.D. e-mail: em@dimonta.com; Oferkin I.V. e-mail: io@dimonta.com; Sulimov A.V. e-mail: sulimovv@mail.ru |