Related papers: A Theory of Electrodynamic Responses for Bounded M…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
All-solid-state batteries are seen as promising candidates to replace conventional batteries with liquid electrolytes in many applications. However, they are not yet feasible for many relevant applications. One particular question of…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
The electronic properties of a semi-infinite metal surface without a bulk gap are studied by a formalism able to account for the continuous spectrum of the system. The density of states at the surface is calculated within the $GW$…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
The d-band center model of Hammer and N{\o}rskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic…
By an idealized quantum mechanical model, we formally describe the dispersion of nonretarded electromagnetic waves that express charge density oscillations near a fixed plane in three spatial dimensions (3D) at zero temperature. Our goal is…
We present ab-initio electronic structure results on the surface of sqr3 adsorbates. In particular, we address the issue of metal-insulator instabilities, charge-density-waves (CDWs) or spin-density-waves (SDWs), driven by partly filled…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
We develop a nonlocal-response generalization to the Green-function surface-integral method (GSIM), also known as the boundary-element method (BEM). This numerically light method can accurately describe the linear hydrodynamic nonlocal…
The electrodynamic response of ultra-pure materials at low temperatures becomes spatially non-local. This non-locality gives rise to phenomena such as hydrodynamic flow in transport and the anomalous skin effect in optics. In systems…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Understanding the electron dynamics and transport in metallic and semiconductor nanostructures -- such as metallic nanoparticles, thin films, quantum wells and quantum dots -- represents a considerable challenge for today's condensed matter…
Employing the invariant embedding principle for the electron backscattering function, we present a scheme for constructing an electron surface scattering kernel to be used in the boundary condition for the electron Boltzmann equation of a…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
The charge distribution is a basic aspect of electrical transport. In this work we investigate the self-consistent charge response of normal-superconducting heterostructures. Of interest is the variation of the charge density due to voltage…