Local Electrostatic Moments and Periodic Boundary Conditition

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Electronic structure calculations frequently invoke periodic boundary conditions to solve for electrostatic potentials. For systems that are electronically charged, or contain dipole (or higher) moments, this artifice introduces spurious potentials due to the interactions between the system and multipole moments of its periodic images in aperiodic directions. I describe a method to properly handle the multipole moments of the electron density in electronic structure calculations using periodic boundary conditions. The density for which an electrostatic potential is to be evaluated is divided into two pieces. A local density is constructed that matches the desired moments of the full density, and ... continued below

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Schultz, P.A. December 4, 1998.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 47 times . More information about this article can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Laboratories, Albuquerque, NM, and Livermore, CA
    Place of Publication: Albuquerque, New Mexico

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Electronic structure calculations frequently invoke periodic boundary conditions to solve for electrostatic potentials. For systems that are electronically charged, or contain dipole (or higher) moments, this artifice introduces spurious potentials due to the interactions between the system and multipole moments of its periodic images in aperiodic directions. I describe a method to properly handle the multipole moments of the electron density in electronic structure calculations using periodic boundary conditions. The density for which an electrostatic potential is to be evaluated is divided into two pieces. A local density is constructed that matches the desired moments of the full density, and its potential computed treating this density as isolated. With the density of this local moment countercharge removed from the full density, the remainder density lacks the troublesome moments and its electrostatic potential can be evaluated accurately using periodic boundary conditions.

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  • Journal Name: Physical Review B

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  • Other: DE00002128
  • Report No.: SAND98-2721J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 2128
  • Archival Resource Key: ark:/67531/metadc669547

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Office of Scientific & Technical Information Technical Reports

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  • December 4, 1998

Added to The UNT Digital Library

  • June 29, 2015, 9:42 p.m.

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  • Nov. 29, 2016, 6:53 p.m.

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Schultz, P.A. Local Electrostatic Moments and Periodic Boundary Conditition, article, December 4, 1998; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc669547/: accessed December 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.