Visualization of electronic density

Abstract

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

The relationship between chemistry and physics from the perspective of Bohmian mechanics

“…(Mulder 2011, p. 31). And this is true not only in the case of textbooks, but also in research literature, where it is said, for instance, that "the spatial volume occupied by an atom depends on its electronic density", and that such a region can be visualized (Grosso et al 2015, p. 1; see also Zuo et al 1999, Litvinyuk et al 2000Pascual et al 2000;Brion et al 2001;Itatani et al 2004). It is worth emphasizing that orbitals, understood as spatial regions, supply the basis to explain the shape of molecules (we will come back to this point below).…”