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Volume 12   Issue 2   Year 2017
Exponentially Correlated Gaussians for Simulating Of Localized and Autolocalized States in Polar Media

Kashirina N.I., Lakhno V.D.

V. Lashkaryov Institute of Semiconductor Physics of the National Academy of Sciences of Ukraine, Kiev, 03028, Ukraine 

Institute of Mathematical Problems of Biology RAS - the Branch of Keldysh Institute of Applied Mathematics of Russian Academy of Sciences, Pushchino, Moscow Region, 142290, Russia
Abstract. Localized and autolocalized states and their simplest two-electron complexes in polar media are considered in the continuum approximation. The electron-phonon interaction is taken into account in the Pekar-Fröhlich approximation. The exponentially correlated Gaussian basis is used for the calculation of the energy spectrum of two-electron systems in phonon field. Analytical expressions for effective functionals of paramagnetic centers and their simplest two-electron complexes are presented. Numerical examples are given for the calculations of the energy spectrum of localized and self-localized states in metal-ammonia solutions.
Key words: electron-phonon interaction, Gaussian basis, polaron, bipolaron.
Table of Contents Original Article
Math. Biol. Bioinf.
doi: 10.17537/2017.12.273
published in Russian

Abstract (rus.)
Abstract (eng.)
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