A fast and robust algorithm for Bader decomposition of charge density

An algorithm is presented for carrying out decomposition of electronic charge density into atomic contributions. As suggested by Bader [R. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, New York, 1990], space is divided up into atomic regions where the dividing surfaces are at...

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Veröffentlicht in:	Computational materials science Jg. 36; H. 3; S. 354 - 360
Hauptverfasser:	Henkelman, Graeme, Arnaldsson, Andri, Jónsson, Hannes
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Amsterdam Elsevier B.V 01.06.2006 Elsevier Science
Schlagworte:	Atomic and molecular physics Atomic charges Atoms in molecules Bader analysis Boron clusters Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron density analysis Electron states Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Linear scaling algorithm Methods of electronic structure calculations Physics 31.15.−p Boron clusters 72.80.cw Atomic charges Linear scaling algorithm 71.55.Cw Atoms in molecules Electron density analysis 61.72.Tt Bader analysis Water Impurity cluster Electron charge distribution 31.15.-p Sodium chlorides Charge density Substitutional impurities Scaling laws Electron density Quantum theory Atomic clusters
ISSN:	0927-0256, 1879-0801
Online-Zugang:	Volltext
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