Resolutions of the Coulomb operator: V. The long-range Ewald operator
We show that the long-range Ewald operator can be resolved as erf(ωr12)/r12 = ∑kφk*(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 calculat
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|Source:||Journal of Chemical Theory and Computation (JCTC)|
|01_Limpanuparb_Resolutions_of_the_Coulomb_2011.pdf||831.53 kB||Adobe PDF||Request a copy|
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