Related papers: A Theory of Electrodynamic Responses for Bounded M…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
We present a first-principles approach to describe magnetic and superconducting systems and the phenomena of competition between these electronic effects. We develop a density functional theory: SpinSCDFT, by extending the Hohenberg-Kohn…
An ideal conductor electrode in contact with a semi-infinite two-dimensional two-component plasma in an external potential is considered. The model is mapped onto an integrable sine-Gordon theory with Dirichlet boundary conditions. The…
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…
The time-dependent, mean-field Newns-Anderson model for a spin-polarised adsorbate approaching a metallic surface is solved in the wide-band limit. Equations for the time-evolution of the electronic structure of the adsorbate-metal system…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
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 explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
The Ewald3D sum with the tinfoil boundary condition (e3dtf) evaluates the electrostatic energy of a finite unit cell inside an infinitely periodic supercell. Although it has been used as a {\it de facto} standard treatment of electrostatics…
We present a modeling of the nonlinear optical response of a metal surface in order to account for recent experimental results from two-color Sum-Frequency Generation experiments on gold. The model allows calculating the surface and bulk…
Given the considerable theoretical challenges in understanding strongly coupled metals and non-Fermi liquids, it is valuable to have a framework to understand properties of metals that are universal, in the sense that they must hold in any…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
We comment on the macroscopic model for surface plasmons of H.-Y. Deng [New J. Phys. 21 (2019) 043055; arXiv:1712.06101] and a claim, based on energy conversion from charges to the electric field, that surface plasmons on metallic surfaces…
The ordinary surface magnetic phase transition is studied for the exactly solvable anisotropic spherical model (ASM), which is the limit D \to \infty of the D-component uniaxially anisotropic classical vector model. The bulk limit of the…
Modern nanophotonic and meta-optical devices utilize a tremendous number of structural degrees of freedom to enhance light--matter interactions. A fundamental question is how large such enhancements can be. We develop an analytical…
In a recent Letter, Dornheim et al. [PRL 125, 085001 (2020)] have investigated the nonlinear density response of the uniform electron gas in the warm dense matter regime. More specifically, they have studied the cubic response function at…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation…
Recently, a novel low-energy collective excitation has been predicted to exist at metal surfaces where a quasi two-dimensional (2D) surface-state band coexists with the underlying three-dimensional (3D) continuum. Here we present a model in…