کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
502142 863685 2015 13 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Visualization of electronic density
ترجمه فارسی عنوان
تجسم چگالی الکترونیکی
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 195, October 2015, Pages 1–13
نویسندگان
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