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A point-charge model for electrostatic potentials based on a local projection of multipole moments

Date

Authors

Gilbert, Andrew

Gill, Peter

Publisher

Taylor & Francis Group

Abstract

We introduce a method for obtaining atomic point-charges that yield accurate representations of the electrostatic potentials (ESP) of large systems. The method relies on a decomposition of the density and subsequent projection of the multipole moments of

Keywords

Keywords: Carrier concentration; Decomposition; Electric charge; Method of moments; Atomic point-charges; Electrostatic potentials; Multipole moments; Point-charge models; Electrostatics Atomic point-charges; Electrostatic potentials; Multipole moments; Point-charge model

URI

http://hdl.handle.net/1885/18317

Collections

ANU Research Publications

Source

Molecular Simulation

Type

Journal article

DOI

10.1080/08927020601052880

Restricted until

2037-12-31

Downloads

File

Description

01_Gilbert_A_point-charge_model_for_2006.pdf (367.78 KB)