Related papers: First-principles wavevector- and frequency-depende…
The position-dependent exact-exchange energy per particle $\varepsilon_x(z)$ (defined as the interaction between a given electron at $z$ and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs or the…
Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diagrammatic Monte Carlo technique based on algorithmic…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
We calculate the correlation energy of a two-dimensional homogeneous electron gas using several available approximations for the exchange-correlation kernel $f_{\rm xc}(q,\omega)$ entering the linear dielectric response of the system. As in…
Electron dynamics in metallic clusters are examined using a time-dependent density functional theory that includes a 'memory term', i.e. attempts to describe temporal non-local correlations. Using the Iwamoto, Gross and Kohn…
Frequency dependent exchange correlation kernels for time-dependent density functional theory can be used to construct approximate exchange-correlation potentials. The resulting potentials are usually not translationally covariant nor do…
Electron dynamics in metallic clusters are examined using a time-dependent density functional theory that in-cludes a "memory term", i.e. attempts to describe temporal non-local correlations. Using the Iwamoto, Gross and Kohn…
We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the…
We identify the key property that the exchange-correlation (XC) kernel of time-dependent density functional theory must have in order to describe long-range charge-transfer excitations. We show that the discontinuity of the XC potential as…
We show, with an example of Na_92, that for jellium metal clusters the interference of fast electron-waves emitted from equivalent sites on the cluster edge produces monochromatic oscillations in all photoionization observables as a…
The polarization-dependence of the exchange-correlation (XC) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a ${\cal O} (1/q^2)$ divergence in the XC kernel for small vectors q. This…
Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the…
We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an $N$-electron cluster, the equilibrium…
We develop a scheme for building the scalar exchange-correlation (xc) kernel of time-dependent density functional theory (TDDFT) from the tensorial kernel of time-dependent {\em current} density functional theory (TDCDFT) and the Kohn-Sham…
We present the results of self-consistent calculations of the electronic shell and supershell structure for clusters having up to 6000 valence electrons. The ionic background is described in terms of a homogeneous jellium. The calculations…
Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel $f_{xc}$ that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting $f_{xc}$ accounts for…
A unified treatment of the cohesive and conducting properties of metallic nanostructures in terms of the electronic scattering matrix is developed. A simple picture of metallic nanocohesion in which conductance channels act as delocalized…
The quantum correlations of $N$ noninteracting spinless fermions in their ground state can be expressed in terms of a two-point function called the kernel. Here we develop a general and compact method for computing the kernel in a general…
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free…
In this work we explore the potential of a new data-driven approach to the design of exchange-correlation (XC) functionals. The approach, inspired by convolutional filters in computer vision and surrogate functions from optimization,…