Visualization of electronic density

Journal Article · Wed Apr 22 00:00:00 EDT 2015 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2015.04.003· OSTI ID:1213321

Grosso, Bastien ^[1]; Cooper, Valentino R. ^[2]; Pine, Polina ^[3]; Hashibon, Adham ^[4]; Yaish, Yuval ^[5]; Adler, Joan ^[5]

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1. Technion-IIT, Haifa (Israel); EPFL, Lausanne (Switzerland)
2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
3. Loyola Univ., Chicago, IL (United States)
4. Fraunhofer IWM, Freiburg (Germany)
5. Technion-IIT, Haifa (Israel)

An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC05-00OR22725; DEAC02-05CH11231
• OSTI ID: 1213321
• Alternate ID(s): OSTI ID: 1246680
• Journal Information: Computer Physics Communications, Vol. 195; ISSN 0010-4655
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
visualization
electronic charge density
nanotube