Local Electrostatic Moments and Periodic Boundary Conditition
- Sandia National Laboratories
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.
- Research Organization:
- Sandia National Laboratories, Albuquerque, NM, and Livermore, CA
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 2128
- Report Number(s):
- SAND98-2721J; ON: DE00002128
- Journal Information:
- Physical Review B, Journal Name: Physical Review B
- Country of Publication:
- United States
- Language:
- English
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