Related papers: A Local Representation of the Electronic Dielectri…
The dimension of the Hilbert space needed for the description of an interacting electron system increases exponentially with electron number $N$. As pointed out by W. Kohn this exponential wall problem (EWP) limits the concept of…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…
The time-dependent density functional (TDDFT) equations may be written either for the Kohn-Sham orbitals in Hilbert space or for the single electron density matrix in Liouville space. A collective-oscillator, quasiparticle, representation…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
An approximate method to calculate dielectric response and relaxation functions for water saturated sedimentary rocks is tested for realistic threedimensional pore space images. The test is performed by comparing the prediction from the…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
We explore the collective electromagnetic response in atomic clusters of various sizes and geometries. Our aim is to understand, and hence to control, their dielectric response, based on a fully quantum-mechanical description which captures…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
Polar dielectrics are a promising platform for mid-infrared nanophotonics, allowing for nanoscale electromagnetic energy confinement in oscillations of the crystal lattice. We recently demonstrated that in nanoscopic polar systems a local…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
In this tutorial paper, we consider the problem of electromagnetic scattering by a bounded two-dimensional dielectric object, and discuss certain interesting properties of the scattered field. Using the electric field integral equation,…
We derive a dielectric-dependent hybrid functional which accurately describes the electronic properties of heterogeneous interfaces and surfaces, as well as those of three- and two-dimensional bulk solids. The functional, which does not…
We consider a class of nonconvex energy functionals that lies in the framework of the peridynamics model of continuum mechanics. The energy densities are functions of a nonlocal strain that describes deformation based on pairwise…
Density-dependent potentials are frequently used in materials simulations due to their approximate description of many-body effects at minimal computational cost. However, in order to apply such models to multi-component systems, an…
We study the propagation and scattering of electromagnetic waves by random arrays of dipolar cylinders in a uniform medium. A set of self-consistent equations, incorporating all orders of multiple scattering of the electromagnetic waves, is…