Related papers: Continuity equation for the many-electron spectral…
Experimental measurements of electron transport properties of molecular junctions are often performed in solvents. Solvent-molecule coupling and physical properties of the solvent can be used as the external stimulus to control electric…
The near nucleus behavior of the exchange-correlation potential $v_{xc}({\bf r})$ in Hohenberg-Kohn-Sham density functional theory is investigated. It is shown that near the nucleus the linear term of $O(r)$ of the spherically averaged…
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ…
A quantum kinetic theory for correlated charged-particle systems in strong time-dependent electromagnetic fields is developed. Our approach is based on a systematic gauge-invariant nonequilibrium Green's functions formulation. We…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
A formulation for transport in an inhomogeneous, interacting electron gas is described. Electronic current is induced by a constraint condition imposed as a vector Lagrange multiplier. Constrained minimization of the total energy functional…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
The pair distribution function (PDF) is a key quantity for the analysis of correlation effects of a quantum system both in equilibrium and far from equilibrium. We derive an expression for the PDF in terms of the single-particle Green's…
We present a new approach how to calculate the scalar exchange-correlation potentials and the vector exchange-correlation potentials from current-carrying ground states of two-dimensional quantum dots. From these exchange-correlation…
The Kadanoff-Baym (KB) equations are solved numerically for infinite nuclear matter. In particular we calculate correlation energies and correlation times. Approximating the Green's functions in the KB collision kernel by the free Green's…
It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\left(\left[ \rho…
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS…
Many-body theory is largely based on self-consistent equations that are constructed in terms of the physical quantity of interest itself, for example the density. Therefore, the calculation of important properties such as total energies or…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Time-resolved photoemission spectroscopy is the key technique to probe the real-time non-equilibrium dynamics of electronic states. Theoretical predictions of the time dependent spectral function for realistic systems is however, a…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
Vignale and Kohn have recently formulated a local density approximation to the time-dependent linear response of an inhomogeneous electron system in terms of a vector potential for exchange and correlation. The vector potential depends on…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…