Local Electrostatic Moments and Periodic Boundary Conditition Page: 1 of 14
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DRAFT 1.0 - November 19, 1998 2:50 PM
Local electrostatic moments and periodic boundary conditions
Peter A. Schultz R ECE
Sandia National Laboratories, Albuquerque, NM 87185 DEC 1998
( Received: )
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.I
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Schultz, P. A. Local Electrostatic Moments and Periodic Boundary Conditition, article, December 4, 1998; Albuquerque, New Mexico. (https://digital.library.unt.edu/ark:/67531/metadc669547/m1/1/: accessed April 25, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.