Related papers: Dynamical local connector approximation for electr…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
X-ray photoelectron spectroscopy (XPS) measures electron removal energies, providing direct access to core and valence electron binding energies, hence probing the electronic structure. In this work, we benchmark for the first time the ab…
The delta interaction at a vertex generalizes the Robin (generalized Neumann) boundary condition on an interval. Study of a single vertex with N infinite leads suffices to determine the localized effects of such a vertex on densities of…
A mathematical framework is constructed for the sum of the lowest N eigenvalues of a potential. Exactness is illustrated on several model systems (harmonic oscillator, particle in a box, and Poschl-Teller well). Its order-by-order…
A formal proof to relate the concept of electromagnetic local density of states (LDOS) to the electric and magnetic dyadic Green's functions is provided. The expression for LDOS is obtained by relating the electromagnetic energy density at…
We extend the calculation of dark matter direct detection rates via electronic transitions in general dielectric crystal targets, combining state-of-the-art density functional theory calculations of electronic band structures and wave…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
We develop a diagrammatic approach with local and nonlocal self-energy diagrams, constructed from the local irreducible vertex. This approach includes the local correlations of dynamical mean field theory and long-range correlations beyond.…
We calculate the single-particle states of a two-dimensional electron gas (2DEG) in a perpendicular quantizing magnetic field, which is periodic in one direction of the electron layer. We discuss the modulation of the electron density in…
We propose a simple density functional expression for the upper bound of the kinetic energy for electronic systems. Such a functional is valid in the limit of slowly varying density, its validity outside this regime is discussed by making a…
The exact wave functions, which describe the states of an electron, bound in the image potential, and the magnetic field, which is perpendicular to surface of a metal, are obtained. The correction terms to the energy of an electron in the…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
Molecular electronic spectra can be represented in the time domain as auto-correlation functions of the initial vibrational wavepacket. We present a derivation of the harmonic vibrational auto-correlation function that is valid for both…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The real-space Green's function code FEFF has been extensively developed and used for calculations of x-ray and related spectra, including x-ray absorption (XAS), x-ray emission (XES), inelastic x-ray scattering, and electron energy loss…
We present a calculation of nuclear matter which goes beyond the usual quasi-particle approximation in that it includes part of the off-shell dependence of the self-energy in the self-consistent solution of the single-particle spectrum. The…
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
The determination of the shape of the Higgs potential is needed to complete the investigation of the Higgs profile and to obtain a direct experimental proof of the mechanism of electro-weak symmetry breaking. This can be achieved, at a…