Comment on: Accurate and fast numerical solution of Poisson s equation for arbitrary, space-filling Voronoi polyhedra: Near-field corrections revisited

Journal Article · Sun Jan 01 00:00:00 EST 2012 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.86.127101· OSTI ID:1051432

Gonis, Antonios ^[1]; Zhang, Xiaoguang ^[1]

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1. ORNL

This is a comment on the paper by Aftab Alam, Brian G. Wilson, and D. D. Johnson [1], proposing the solution of the near-field corrections (NFC s) problem for the Poisson equation for extended, e.g., space filling, charge densities. We point out that the problem considered by the authors can be simply avoided by means of performing certain integrals in a particular order, while their method does not address the genuine problem of NFC s that arises when the solution of the Poisson equation is attempted within multiple scattering theory. We also point out a flaw in their line of reasoning leading to the expression for the potential inside the bounding sphere of a cell that makes it inapplicable to certain geometries.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1051432
• Journal Information: Physical Review B, Vol. 86, Issue 12; ISSN 1098--0121
• Country of Publication: United States
• Language: English