Computer simulation of the non-local dielectric function of polar liquids: boundary conditions revisited |
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Authors: | GODEHARD SUTMANN |
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Institution: | 1. Institute for Theoretical Physics, Kohn Hall, University of California Santa Barbara , California, 93106-4030, USA;2. Central Institute for Applied Mathematics (ZAM), Research Center Julich (FZJ) , D-52425, Jülich, Germany |
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Abstract: | For the calculation of ε(k) via the correlation function of the bound charge density fluctuations or the ratio of the bound charge density to an external charge density, a generalized form of the fluctuation dissipation theorem is derived which accounts for different types of boundary conditions through a modified Green's function. It is demonstrated for the case of an interaction site model of water that it is possible to obtain consistent results for the non-local dielectric function with different types of boundary conditions. This is shown by calculating ε(k) both from the correlation function 〈ρb(k)ρb(-k)〉 and from the dielectric response to an external electric field. |
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