Related papers: Electron Charge Density: A Clue from Quantum Chemi…
The article discusses the correctness of the assumption about the similarity of molecular continuum electron functions with wave functions in electron-atom scattering. The elastic scattering of slow particles by pair of non-overlapping…
We extend our analysis of two electrons on a sphere [Phys. Rev. A {\bf 79}, 062517 (2009); Phys. Rev. Lett. {\bf 103}, 123008 (2009)] to electrons on concentric spheres with different radii. The strengths and weaknesses of several…
The existence of precise particle trajectories in any quantum state is accounted for in a consistent way by allowing delocalization of the particle charge. The relativistic mass of the particle remains within a small volume surrounding a…
We propose a unified diffusion-mobility relation which quantifies both quantum and classical levels of understanding on electron dynamics in ordered and disordered materials. This attempt overcomes the inability of classical Einstein…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
Based on the back-propagation neural networks and density functional theory, a supervised learning is performed firstly to generate the nuclear charge density distributions. The charge density is further calibrated to the experimental…
A century of coherent experimental and theoretical investigations have uncovered the laws of nature that underly nuclear physics. The standard model of strong and electroweak interactions, with its modest number of input parameters,…
We present a theoretical approach to investigate the scattering of polarized electrons from light nuclei using the multipole expansion for the scattering cross section within the framework of the unified electroweak theory. Scattering…
We extend our ensemble density functional approach to quantum Hall systems to include non-collinear spins to study charge-spin textures in inhomogeneous quantum Hall systems. We have studied the edge reconstruction in quantum dots at unit…
A nuclear density functional can be used to find the binding energy and shell structure of nuclei and the energy gap in superconducting nuclear matter. In this paper, we study the possible application of a nuclear density functional theory…
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a…
The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
The proof of gauge invariance of the quantum electrodynamics of photons and electrons does not apply directly to the quantum electrodynamics of photons, electrons, and nuclei because multi-electron atoms belong to the space of asymptotic…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
The Moliere theory of multiple Coulomb scattering is modified to take into account difference between scattering off atomic nuclei and electron. A simple analytical expression for angular distribution of charged particles passing through a…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
High-energy electron scattering is a clean and precise probe for measurements of hadronic and nuclear structure, with a key role in understanding the role of high-momentum nucleons (and quarks) in nuclei. Jefferson Lab has dramatically…
We analyze the obtained solutions of the non-linear Shroedinger equation for spherically and axially symmetrical electrons density oscillations in plasma. The conditions of the oscillations process existence are examined. It is shown that…