Related papers: A Local Representation of the Electronic Dielectri…

The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…

Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…

We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

In this paper we deal with the macroscopic electromagnetic response of a finite size dispersive dielectric object, in unbounded space, in the framework of quantum electrodynamics using the Heisenberg picture. We apply a Hopfield type scheme…

Partial localization is the phenomenon of self-aggregation of mass into high-density structures that are thin in one direction and extended in the others. We give a detailed study of an energy functional that arises in a simplified model…

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

In this research we report the dielectric response of a finite temperature electron gas, electrostatically interacting with both external and self-induced plasmonic fields, in the well-known random phase approximation. The generalized…

The local density of states \rho(x,E) is calculated for a Bloch electron in an electric field. Depending on the system size, we can see one or more sequences of Wannier-Stark ladders in \rho(x,E), with Lorentz type level widths and apparent…

The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…

We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…

Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…

Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…

The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…

We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…

We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…