TY - JOUR
T1 - Visualization of electronic density
AU - Grosso, Bastien
AU - Cooper, Valentino R.
AU - Pine, Polina
AU - Hashibon, Adham
AU - Yaish, Yuval
AU - Adler, Joan
N1 - Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/10/1
Y1 - 2015/10/1
N2 - 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.
AB - 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.
KW - Electronic charge density
KW - Nanotube
KW - Visualization
UR - http://www.scopus.com/inward/record.url?scp=84932194384&partnerID=8YFLogxK
U2 - 10.1016/j.cpc.2015.04.003
DO - 10.1016/j.cpc.2015.04.003
M3 - Article
AN - SCOPUS:84932194384
SN - 0010-4655
VL - 195
SP - 1
EP - 13
JO - Computer Physics Communications
JF - Computer Physics Communications
ER -