相关论文: Electron Wavefunctions and Densities for Atoms

It is shown for two electron atoms that ground-state wavefunctions of the form \begin{equation} \Psi(\vec{r_{1}}, \vec{r_{2}})=\phi(\vec{r_{1}})\phi(\vec{r_{2}})(\cosh ar_{1}+\cosh ar_{2})(1+0.5 r_{12}e^{-b r_{12}}) \end{equation} where…

We introduce unconditionally stable finite element approximations for a phase field model for solidification, which take highly anisotropic surface energy and kinetic effects into account. We hence approximate Stefan problems with…

We present low-dimensional functionalization and characterization of electron density of states (DOS) using highly correlated/precisely guided proton beam trajectories and a silicon nanocrystal as a target, representing at a same time a…

The conditions for observation of the particle coordinates, required by logic of the Special Relativity and filtering the quantum field effects, are described. A general relation between the corresponding density of probability and the wave…

In this note we provide details of the proofs of the main results of our paper [19] to the standard model of non-relativistic quantum electrodynamics in which particles are minimally coupled to the quantized electromagnetic field at…

The inner structure of the {\gamma}{\epsilon}-formalisms of Infeld and van der Waerden admits the occurrence of spin-tensor electromagnetic fields which bear invariance under the action of the generalized Weyl gauge group. A concise…

Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…

In this paper we examine the average R\'{e}nyi entropy $S_{\alpha}$ of a subsystem $A$ when the whole composite system $AB$ is a random pure state. We assume that the Hilbert space dimensions of $A$ and $AB$ are $m$ and $m n$ respectively.…

The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…

We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…

In this short note, we present some work on investigating electron temperatures and potentials in steady or unsteady dilute plasma flows. The analysis is based on the detailed fluid model for electrons. Ionization, normalized electron…

Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…

Electromagnetic wave scattering by many parallel infinite cylinders is studied asymptotically as $a\to 0$. Here $a$ is the radius of the cylinders. It is assumed that the points $\hat{x}_m$ are distributed so that…

We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…

We investigate some of the properties of the mapping from wave-functions to single particle densities, partially answering an open question posed by E. H. Lieb in 1983.

We present surprising observations by the NASA Van Allen Probes spacecraft of whistler waves with substantial electric field power at harmonics of the whistler wave fundamental frequency. The wave power at harmonics is due to nonlinearly…

Near-critical thermodynamics in the hard-sphere (1,1) electrolyte is well described, at a classical level, by Debye-Hueckel (DH) theory with (+,-) ion pairing and dipolar-pair-ionic-fluid coupling. But DH-based theories do not address…

We show by a statistical analysis of high-resolution scanning tunneling microscopy (STM) experiments, that the interpretation of the density of electron charge as a statistical quantity leads to a conflict with the Heisenberg uncertainty…

The article discusses how the pattern of elastic scattering of an electron on a pair of identical atomic spheres will look if we abandon the standard in the molecular physics assumption that, outside the molecular sphere, in the external…

In this article: a) a method is developed for calculating volumetric diagrams of elastic scattering of microparticles (in particular, electrons and photons) on single-layer and multi-layer statistically uneven surfaces; b) the diffraction…