Abstract
A theory of two excess electrons in alkali halide melts is developed using variational estimates of path integrals. As a result of the strong screening, the average field generated by the ions has little influence on the electrons and the problem reduces to a study of a bipolaron type of free energy functional. The behavior of this functional is determined as a function of the thermodynamic and structural characteristics of the melt. Variational bipolaron calculations are made using the approximation of uncorrelated electrons and using Kohn-Sham theory to allow for electron-electron correlations. The results of the calculations using Kohn-Sham theory agree with the data obtained by quantum molecular dynamics and show that a correct choice of trial wave function which allows explicitly for the correlation of two electrons is required to obtain a correct estimate of bipolaron stability.
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Translated from Zhurnal Éksperimental’no\(\overset{\lower0.5em\hbox{$\smash{\scriptscriptstyle\smile}$}}{l}\) i Teoretichesko\(\overset{\lower0.5em\hbox{$\smash{\scriptscriptstyle\smile}$}}{l}\) Fiziki, Vol. 118, No. 5, 2000, pp. 1134–1142.
Original Russian Text Copyright © 2000 by Chuev.
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Chuev, G.N. Bipolarons in a KCl melt. J. Exp. Theor. Phys. 91, 983–990 (2000). https://doi.org/10.1134/1.1334988
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DOI: https://doi.org/10.1134/1.1334988