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Title: Visualization of electronic density

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.
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [5]
  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)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
AC05-00OR22725; DEAC02-05CH11231
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 195; Journal ID: ISSN 0010-4655
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
77 NANOSCIENCE AND NANOTECHNOLOGY; visualization; electronic charge density; nanotube