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...

Celý popis

Uloženo v:

Podrobná bibliografie
Vydáno v:	Computational materials science Ročník 36; číslo 3; s. 354 - 360
Hlavní autoři:	Henkelman, Graeme, Arnaldsson, Andri, Jónsson, Hannes
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Amsterdam Elsevier B.V 01.06.2006 Elsevier Science
Témata:	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
On-line přístup:	Získat plný text
Tagy:	Přidat tag Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!

Popis
Shrnutí:	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 a minimum in the charge density, i.e. the gradient of the charge density is zero along the surface normal. Instead of explicitly finding and representing the dividing surfaces, which is a challenging task, our algorithm assigns each point on a regular ( x, y, z) grid to one of the regions by following a steepest ascent path on the grid. The computational work required to analyze a given charge density grid is approximately 50 arithmetic operations per grid point. The work scales linearly with the number of grid points and is essentially independent of the number of atoms in the system. The algorithm is robust and insensitive to the topology of molecular bonding. In addition to two test problems involving a water molecule and NaCl crystal, the algorithm has been used to estimate the electrical activity of a cluster of boron atoms in a silicon crystal. The highly stable three-atom boron cluster, B 3I is found to have a charge of −1.5 e, which suggests approximately 50% reduction in electrical activity as compared with three substitutional boron atoms.
Bibliografie:	ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23
ISSN:	0927-0256 1879-0801
DOI:	10.1016/j.commatsci.2005.04.010