相关论文: Electron Wavefunctions and Densities for Atoms
The sizes of subsets of the natural numbers are typically quantified in terms of asymptotic (linear) and logarithmic densities. These concepts have been generalized to weighted $w$-densities, where a specific weight function $w$ plays a key…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
The relations among the components of the exit momenta of ultrarelativistic electrons scattered on a strong electromagnetic wave of a low (optical) frequency and linear polarization are established using the exact solutions to the equations…
Total cross sections for the scattering of low-energy electrons and positrons by atomic beryllium in the energy range below the first inelastic thresholds are calculated. A Ramsauer-Townsend minimum is seen in the electron scattering cross…
The inelastic scattering of electrons on weakly-bound nuclei is studied with a simple model based on the long range behavior of the bound state wavefunction and on the effective-range expansion for the continuum wavefunctions. Three…
Two forms of relativistic density functional are derived from Dirac equation. Based on their structure analysis model of split electron is proposed. In this model electric charge and mass of electron behave like two point-like particles. It…
Cross sections and spin asymmetries for elastic positron scattering and for the emission of positron bremsstrahlung in collision with nuclei of zero and half-integer spin are calculated within the relativistic partial-wave theory. For…
Experts in quantum field theory (QFT) generally answer the question of the ``size of an electron'' with ``point-like''. On the other hand, QFT recognizes quantum effects, shielding by virtual particles, the so-called polarization cloud,…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as…
Spectral functions are important quantities that contain a wealth of information about the quasiparticles of a system, and that can also be measured experimentally. For systems with electron-phonon coupling, good approximations for the…
An equation proposed by Levy, Perdew and Sahni in 1984 [PRA 30, 2745 (1984)] is an orbital--free formulation of density functional theory. However, this equation describes a bosonic system. Here, we analyze on a very fundamental level, how…
The growing need for smaller electronic components has recently sparked the interest in the breakdown of the classical conductivity theory near the atomic scale, at which quantum effects should dominate. In 2012, experimental measurements…
We report ab initio correlated relativistic calculations of the effective electric field W_d acting on the electron in two excited electronic states of PbO, required for extracting the electric dipole moment of the electron from an ongoing…
The recent and older level shifts and widths in pbar atoms are analyzed. The results are fitted by an antiproton-nucleus optical potential with two basic complex strength parameters. These parameters are related to average S and P wave…
We report a new measurement of the ratio $h/m_{\mathrm{Rb}}$ between the Planck constant and the mass of $^{87}\mathrm{Rb}$ atom. A new value of the fine structure constant is deduced, $\alpha^{-1}=137.035\,999\,037\,(91)$ with a relative…
We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…
We study spectral properties of ergodic random Schr\"odinger operators on $L^2 (\RR^d)$. The density of states is shown to exist for a certain class of alloy type potentials with single site potentials of changing sign. The Wegner estimate…
For solar conditions, we numerically integrate the density matrix equation for a thermal electron in the field of a Be-7 ion and other plasma ions and smeared-out electrons. Our results are in agreement with previous calculations that are…