相关论文: Secondary kinetic peak in the Kohn-Sham potential …
Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generically found when the system is far from its ground-state, and…
Appearance of the second coherent peak in the dynamical structure factor of an asymmetric spin ladder is suggested. The general arguments are confirmed by the first order (with respect to the asymmetry) calculation for a spin ladder with…
A rescaled Manning potential is obtained in the analysis of scatterings of small- amplitude excitations with a kink defect. The generic model is a nonlinear Klein- Gordon Hamiltonian describing a one-dimensional chain of identical…
Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar features and comparing it with the response…
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…
It is known that the asymptotic decay of the electron density outside a molecule is informative about its first ionization potential. It has recently become clear that the special circumstance that the Kohn-Sham (KS) highest-occupied…
In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
Recent work on the connection between in-medium subthreshold $K^-N$ amplitudes and kaonic atom potentials is updated by using a next to leading order chirally motivated coupled channel separable interaction model that reproduces $\bar KN$…
Background: Elastic scattering is probably the main event in the interactions of nucleons with nuclei. Even if this process has been extensively studied in the last years, a consistent description, i.e. starting from microscopic two- and…
The microscopic nucleus-nucleus optical potential is constructed basing on two patterns for real and imaginary parts, each calculated in the framework of microscopic models and multiplied by two normalizing factors, the free parameters,…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…
In the present paper we examine in a systematic way the most relevant orderings of pure kinetic Hamiltonians for five different position-dependent mass (PDM) profiles: soliton-like, reciprocal quadratic and biquadratic, exponential and…
Based on a theory of extra dimensional confinement of quantum particles [E. R. Hedin, Physics Essays 25, 2 (2012)], a simple model of a nucleon-nucleon (NN) central potential is derived which quantitatively reproduces the radial profile of…
Experimental data of femtosecond thick-crystal second-harmonic generation shows that when tuning away from phase matching, a dominating narrow spectral peak appears in the second harmonic that can be tuned over 100's of nm by changing the…
A self-consistent set of equations for the one-electron self-energy in the ladder approximation is derived for the attractive Hubbard model in the superconducting state. The equations provide an extension of a T-matrix formalism recently…
The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…