Resolutions of the Coulomb operator: V. the long-range Ewald operator

Taweetham Limpanuparb; Peter M.W. Gill

doi:10.1021/ct200305n

Resolutions of the Coulomb operator: V. the long-range Ewald operator

Taweetham Limpanuparb^*, Peter M.W. Gill

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

We show that the long-range Ewald operator can be resolved as erf(ωr₁₂)/r₁₂ = ∑_kφ _k*(r₁)φ_k(r₂), where φ_k 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 C ₈₄H₆₄ and the long-range exchange energy of the graphene C₉₆ ₂₄. The resolution appears particularly effective for long-range exchange calculations.

Original language	English
Pages (from-to)	2353-2357
Number of pages	5
Journal	Journal of Chemical Theory and Computation
Volume	7
Issue number	8
DOIs	https://doi.org/10.1021/ct200305n
Publication status	Published - 9 Aug 2011

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N2 - We show that the long-range Ewald operator can be resolved as erf(ωr12)/r12 = ∑kφ k*(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 C 84H64 and the long-range exchange energy of the graphene C96 24. The resolution appears particularly effective for long-range exchange calculations.

AB - We show that the long-range Ewald operator can be resolved as erf(ωr12)/r12 = ∑kφ k*(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 C 84H64 and the long-range exchange energy of the graphene C96 24. The resolution appears particularly effective for long-range exchange calculations.

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Resolutions of the Coulomb operator: V. the long-range Ewald operator

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