相关论文: Electron Wavefunctions and Densities for Atoms
A function has been proposed to evaluate the electron density model constructed by inverse Fourier transform using the observed structure amplitudes and trial phase set. The strategy of this function is applying an imaginary electron…
Since the time of Rutherford it was commonly believed that with no electric field, the nucleus of an atom is at the centre of the electron cloud, so that all kinds of atoms do not have permanent electric dipole moment (EDM). In the fact,…
Inelastic scattering of electrons incident on a solid surface is determined by the two properties: (i) electronic response of the target system and (ii) the detailed quantum-mechanical motion of the projectile electron inside and in the…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
Asymptotic representations for large values of the hyperradius are constructed for the scattering wave function of a system of $ N $ particles considered as a generalized function of angular variable coordinates. The coefficients of the…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A general scattering problem of a plane electromagnetic wave on an infinite cylindrical rod is formulated and solved in a form of Bessel functions series expansion. The conductivity account via Ohm law directly in Maxwell equation leads to…
The ultraconfined light of plasmonic modes put their effective wavelength close to the mean free path of electrons inside the metal electron gas. The Drude model, which can not take the repulsive interactions of electrons into account, then…
For the class of stochastic partial differential equations studied in [Conus-Dalang,2008], we prove the existence of density of the probability law of the solution at a given point $(t,x)$, and that the density belongs to some Besov space.…
Fully relativistic treatment of the electron-atom and positron-atom bremsstrahlung is reported. The calculation is based on the partial-wave expansion of the Dirac scattering states in an external atomic field. A comparison of the electron…
We investigate the ground-state properties of a collection of \textit{N} non-interacting electrons in a macroscopic volume $\Omega$ also containing a crystalline array of \textit{N} spheres of radius $r_c$ each taken as largely impenetrable…
We derive the spectral density of the equiprobable mixture of two random density matrices of a two-level quantum system. We also work out the spectral density of mixture under the so-called quantum addition rule. We use the spectral…
We extend recent results on the Asymptotic Equipartition Property for the density of $n$ particles in $\beta$-ensembles, as $n$ tends to infinity. We prove the Large Deviation Principle of the log-density for a general potential and the…
We consider a large neutral atom of atomic number $Z$, modeled by a pseudo-relativistic Hamiltonian of Chandrasekhar. We study its suitably rescaled one-particle ground state density on the Thomas--Fermi length scale $Z^{-1/3}$. Using an…
A general approach to analyze the electrodynamics of nuclear matter in bulk is presented using the relativistic Thomas-Fermi equation generalizing to the case of $N \simeq (m_{\rm Planck}/m_n)^3$ nucleons of mass $m_n$ the approach well…
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…
It is known that the asymptotic decay of the electron density $n(\br)$ outside a molecule is informative about its first ionization potential $I_0$, $n(|\br|\to\infty) \sim \text{exp}(-2\sqrt{2I_0}\,r)$. This dictates the orbital energy of…
Wavefunction correlations and density matrices for few or many particles are derived from the properties of semiclassical energy Green functions. Universal features of fixed energy (microcanonical) random wavefunction correlation functions…
A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…