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Visualization of electronic density.

Authors :
Grosso, Bastien
Cooper, Valentino R.
Pine, Polina
Hashibon, Adham
Yaish, Yuval
Adler, Joan
Source :
Computer Physics Communications. Oct2015, Vol. 195, p1-13. 13p.
Publication Year :
2015

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00104655
Volume :
195
Database :
Academic Search Index
Journal :
Computer Physics Communications
Publication Type :
Periodical
Accession number :
103234834
Full Text :
https://doi.org/10.1016/j.cpc.2015.04.003