Visualization of electronic density

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.


Publié dans:
Computer Physics Communications, 195, 1-13
Année
2015
Publisher:
Amsterdam, Elsevier Science Bv
ISSN:
0010-4655
Mots-clefs:
Laboratoires:




 Notice créée le 2015-09-28, modifiée le 2018-03-17


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