Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator.
نویسندگان
چکیده
We show that the long-range Ewald operator can be resolved as erf(ωr12)/r12 = ∑k ϕk*(r1) ϕk(r2), where ϕk is proportional to the product of a spherical Bessel function and a spherical harmonic. We demonstrate the use of this new resolution by calculating the long-range Coulomb energy of the nanodiamond crystallite C84H64 and the long-range exchange energy of the graphene C96H24. The resolution appears particularly effective for long-range exchange calculations.
منابع مشابه
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ورودعنوان ژورنال:
- Journal of chemical theory and computation
دوره 7 8 شماره
صفحات -
تاریخ انتشار 2011