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research article

Visualization of electronic density

Grosso, Bastien
•
Cooper, Valentino R.
•
Pine, Polina
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2015
Computer Physics Communications

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. (C) 2015 Elsevier B.V. All rights reserved.

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Type
research article
DOI
10.1016/j.cpc.2015.04.003
Web of Science ID

WOS:000357750100001

Author(s)
Grosso, Bastien
Cooper, Valentino R.
Pine, Polina
Hashibon, Adham
Yaish, Yuval
Adler, Joan
Date Issued

2015

Publisher

Elsevier Science Bv

Published in
Computer Physics Communications
Volume

195

Start page

1

End page

13

Subjects

Visualization

•

Electronic charge density

•

Nanotube

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SB  
Available on Infoscience
September 28, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/118686
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