Computer simulation and the dielectric constant at finite wavelength
作者:
Martin Neumann,
期刊:
Molecular Physics
(Taylor Available online 1986)
卷期:
Volume 57,
issue 1
页码: 97-121
ISSN:0026-8976
年代: 1986
DOI:10.1080/00268978600100081
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
In computer simulations the wavevector-dependent dielectric constant ϵ(k) may be calculated from the equilibrium fluctuations of the spatial Fourier components of the instantaneous polarization of the sample. It is shown that this relationship depends on the boundary conditions/dipolar interactions used in the simulation, not only at infinite but also at finite wavelength, and explicit expressions are given for all simulation techniques currently used. By means of these fluctuation formulas it is now possible to calculate the entirek-dependent dielectric constant from simulations with arbitrary boundary conditions. The formulas also permit a general discussion of the relative merits of various simulation techniques as well as of some quantitative aspects of the Ewald sum in particular.
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