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Visualization of electronic density

 
: Grosso, B.; Cooper, V.R.; Pine, P.; Hashibon, A.; Yaish, Y.; Adler, J.

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Computer physics communications 195 (2015), S.1-13
ISSN: 0010-4655
European Commission EC
FP7-NMP; 604005; SimPhoNy
Englisch
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
visualization; electronic charge density; nanotube

Abstract
The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-dimensional visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. In this paper, we explore several approaches to this, including the extension of an anaglyphic stereo visualization application based on the AViz package for hydrogen atoms and simple molecules to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting physical questions about nanotube properties.

: http://publica.fraunhofer.de/dokumente/N-352362.html