科研之友
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摘要
In this article, we present the extension of the exchange-hole dipole moment model (XDM) of dispersion interactions to the calculation of two-body and three-body dispersion energy terms to any order, 2(l)-pole oscillator strengths, and polarizabilities. By using the newly-formulated coefficients, we study the relative importance of the higher-order two-body and the leading non-additive three-body (triple-dipole) interactions in gas-phase as well as in condensed systems. We show that the two-body terms up to R-10, but not the terms of higher-order, are essential in the correct description of the dispersion energy, while there are a number of difficulties related to the choice of the damping function, which precludes the use three-body triple-dipole contributions in XDM. We conclude that further study is required before the three-body term can be used in production XDM density-functional calculations and point out the salient problems regarding its use.
- 出版日期2013-2-7
