Gradientless parallel geometry optimization of Bi 3+ 5 cluster and its luminescent properties

Authors

  • A.N. Romanov Lomonosov Moscow State University
  • V.B. Sulimov Lomonosov Moscow State University
  • I.V. Oferkin Lomonosov Moscow State University https://orcid.org/0000-0001-5064-0207
  • A.V. Sulimov Dimonta
  • E.D. Maslennikov Dimonta

Keywords:

gradientless optimization, bismuth polycations, quantum chemistry, parallel computing, spin-orbit interaction, configuration interaction, near-IR photoluminescence, subvalent bismuth

Abstract

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.

Author Biographies

A.N. Romanov

Lomonosov Moscow State University,
Research Computing Center
• Leading Researcher

V.B. Sulimov

Lomonosov Moscow State University,
Research Computing Center
• Head of Laboratory

I.V. Oferkin

Lomonosov Moscow State University,
Research Computing Center
• Programmer

A.V. Sulimov

Dimonta, LLC
• System Programmer

E.D. Maslennikov

Dimonta, LLC
• Programmer

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Published

06-09-2012

How to Cite

Романов А., Сулимов В., Офёркин И., Сулимов А., Масленников Е. Gradientless Parallel Geometry Optimization of Bi 3+ 5 Cluster and Its Luminescent Properties // Numerical Methods and Programming (Vychislitel’nye Metody i Programmirovanie). 2012. 13. 341-346

Issue

Vol. 13 (2012): Issue 2.

Section

Section 1. Numerical methods and applications

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