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DOE OSTI · 1213321

Visualization of electronic density

Grosso, Bastien·Cooper, Valentino R.·Pine, Polina·Hashibon, Adham·Yaish, Yuval·Adler, Joan
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Abstract

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.

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77 NANOSCIENCE AND NANOTECHNOLOGYelectronic charge densitynanotubevisualization

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Grosso, Bastien, Cooper, Valentino R., Pine, Polina, Hashibon, Adham, Yaish, Yuval, Adler, Joan. 2015-04-22. Visualization of electronic density. https://doi.org/10.1016/j.cpc.2015.04.003

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