This article is cited in 1 paper

Mathematical Modeling

Exponentially correlated Gaussians for simulating of localized and autolocalized states in polar media

N. I. Kashirina^a, V. D. Lakhno<sup>b

a</sup> V. Lashkaryov Institute of Semiconductor Physics of the National Academy of Sciences of Ukraine, Kiev, 03028, Ukraine
^b 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.

UDC: 538.958, 538.956, 537.311.322, 538.915

Received 26.06.2017, Published 24.08.2017

DOI: 10.17537/2017.12.273