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

Thumbnail Image
Date
2011-11-15
Authors
Alam, Aftab
Wilson, Brian
Johnson, Duane
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Johnson, Duane
Distinguished Professor
Research Projects
Organizational Units
Organizational Unit
Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

Journal Issue
Is Version Of
Versions
Series
Department
Ames National Laboratory
Abstract

We present an accurate and rapid solution of Poisson's equation for space-filling, arbitrarily shaped, convex Voronoi polyhedra (VP); the method is O(NVP), where NVP is the number of distinct VP representing the system. In effect, we resolve the long-standing problem of fast but accurate numerical solution of the near-field corrections, contributions to the potential due to near VP—typically those involving multipole-type conditionally convergent sums, or use of fast Fourier transforms. Our method avoids all ill-convergent sums, is simple, accurate, efficient, and works generally, i.e., for periodic solids, molecules, or systems with disorder or imperfections. We demonstrate the practicality of the method by numerical calculations compared to exactly solvable models.

Comments

This article is from Phys. Rev. B 84, 205106, doi:10.1103/PhysRevB.84.205106. Posted with permission.

Description
Keywords
Citation
DOI
Copyright
Sat Jan 01 00:00:00 UTC 2011
Collections