Theoretical study of atoms by the electronic kinetic energy density and stress tensor density

Abstract

We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration, specifically the rigged quantum electrodynamics. We compute the zero surfaces of the electronic kinetic energy density, which we call the electronic interfaces, of the atoms. We find that their sizes exhibit clear periodicity and are comparable to the conventional atomic and ionic radii. We also compute the electronic stress tensor density and its divergence, tension density, of the atoms, and discuss how their electronic structures are characterized by them.

Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density

“…As seen in the right columns of Figure , the atoms are connected by R D for the covalent and metallic bonds. Note that, as mentioned above in the case of P in , the ring‐like R A 's (they are thin‐shell‐like regions in three‐dimensional space) surrounding the atomic nuclei are just partitions of the core and valence regions . The valence regions of those clusters are connected by R D .…”

“…As discussed in detail in Ref. [ ], this is an exceptional case due to the Lewis electron paring of in the Li core. In fact, a He atom and the core region of a Be atom have the same eigenvalue pattern.…”

“…Note that, as mentioned above in the case of P in Li 3 PO 4 , the ring-like R A 's (they are thin-shell-like regions in three-dimensional space) surrounding the atomic nuclei are just partitions of the core and valence regions. [36] The valence regions of those clusters are connected by R D . On the contrary, showing in Figure 7, there is R A which separates R D 's of cations and anions for all the ionic clusters, supporting what we have inferred from the ionic bonds in Li 3 PO 4 and Li 3 PS 4 .…”

“…In order for efficient material search, it is important to characterize the chemical bonding of the lithium ionic conductors through the quantum chemical electronic structure calculation, and establish the connection with their material properties like chemical stability, diffusivity, and so on. We have been developing the characterization scheme of electronic structure using the electronic stress tensor density and kinetic energy density based on the rigged quantum electrodynamics (RQED) theory, and have applied it to various quantum systems . As a preliminary stage of our research, we have applied our method to the crystal structures of and .…”

Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions

“…In the first case a partition of the space was performed on the basis of the gradient of G(r), resulting in atomic basins separated by zero flux surfaces. [28][29][30] There are several examples of the application of Kinetic Energy Densities to understand chemical bonding. Three atomic regions were identified based on a classical interpretation of the kinetic energy.…”