Related papers: Surface-response functions obtained from equilibri…
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…
The ability to engineer localized surface plasmon resonances at large scale usually relies on precise nanoscale patterning. Here, we demonstrate that mid-infrared plasmonic responses can instead emerge in unpatterned polysilicon films…
The role of localized $d$-bands in the dynamical response of Cu is investigated, on the basis of {\em ab initio} pseudopotential calculations. The density-response function is evaluated in both the random-phase approximation (RPA) and a…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Low field response function calculations have been performed on a two-dimensional electron gas with well-defined electron-surface roughness scattering. The Lindhard model was employed to compute the response function. In particular,…
Surface modes are coupled electromagnetic/electrostatic excitations of free electrons near the vacuum-plasma interface and can be excited on a sufficiently dense plasma half-space. They propagate along the surface plane and decay in either…
The quantitative characterization of the microstructure of random heterogeneous media in $d$-dimensional Euclidean space $\mathbb{R}^d$ via a variety of $n$-point correlation functions is of great importance, since the respective infinite…
Several authors have suggested that the surfaces of vanishing potential generated by the electrostatic fields from a distribution of point charges resemble triply periodic minimal surfaces (TPMS) corresponding to the positions of the point…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
The low temperature surface resistance R_s of d-wave superconductors is calculated as function of frequency assuming normal state quasiparticle mean free paths l in excess of the penetration depth. Results depend strongly on the geometric…
This paper proposes the response surface method for finite element model updating. The response surface method is implemented by approximating the finite element model surface response equation by a multi-layer perceptron. The updated…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
We compute the real and imaginary parts of the electric permittivities and magnetic permeabilities for relativistic electrons from quantum electrodynamics at finite temperature and density. A semiclassical approximation establishes the…
We consider the dynamical electronic response function in theoretical frameworks that include nonlocal exchange interactions, such as the Bethe-Salpeter equation with the frequency independent approximation of the screened interaction,…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
A method is presented for calculating the frequencies of non-retarded surface plasmons propagating on a semi-inifinite medium with a surface profile described by a one-dimension quasiperiodic function. The profiles are generated, in analogy…
By using the scaling method and the Thomas-Fermi and Extended Thomas-Fermi approaches to Relativistic Mean Field Theory the surface contribution to the leptodermous expansion of the finite nuclei incompressibility has been self-consistently…
The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…