Related papers: Surface-response functions obtained from equilibri…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Plasmon-emitter interactions are of paramount importance in modern nanoplasmonics and are generally maximal at short emitter-surface separations. However, when the separation falls below 10-20 nm, the classical theory progressively…
The electron energy distribution function (EEDF) in low-temperature plasmas exhibits features not fully captured by classical collisional models, particularly across the transition from kinetic to hydrodynamic regimes. This work attributes…
Detailed comparisons are reported between laboratory observations of electron-scale dissipation layers near a reconnecting X-line and direct two-dimensional full-particle simulations. Many experimental features of the electron layers, such…
At the surfaces of materials, the bulk symmetry of the charge density is broken and electron spill-out into the vacuum region creates a surface dipole. Such spill-out has been historically calculated by Lang and Kohn [Phys. Rev. B…
Topological semimetals are gapless states of matter which have robust surface states and interesting electromagnetic responses. In this paper, we consider the electromagnetic response of gapless phases in $3+1$-dimensions with line nodes.…
We study the estimation of quadratic Sobolev-type integral functionals of an unknown density on the unit sphere. The functional is defined through fractional powers of the Laplace--Beltrami operator and provides a global measure of…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
In order for surface scattering models to be accurate they must necessarily satisfy energy conservation and reciprocity principles. Roughness scattering models based on Kirchoff's approximation or perturbation theory do not satisfy these…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
We consider the interactions between two uncharged planar macroscopic surfaces immersed in an electrolyte solution which are induced by interfacial selectivity. These forces are taken into account by introducing a depletion free-energy…
Many processes in cell biology involve diffusion in a domain $\Omega$ that contains a target $\calU$ whose boundary $\partial \calU$ is a chemically reactive surface. Such a target could represent a single reactive molecule, an…
We calculate the dielectric response of excited crystalline silicon in electron thermal equilibrium by adiabatic time-dependent density functional theory (TDDFT) to model the response to irradiation by high-intensity laser pulses. The real…
We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
Binding energy of symmetric nuclear matter can be accessed straightforwardly with the textbook mass-formula and a sample of nuclear masses. We show that, with a minimally modified formula (along the lines of the droplet model), the symmetry…
While important for many industrial applications, chemical reactions responsible for charging of solids in water are often poorly understood. We theoretically investigate the charging kinetics of solid-liquid interfaces, and find that the…
The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
If $\psi:M^n\to \mathbb{R}^{n+1}$ is a smooth immersed closed hypersurface, we consider the functional $\mathcal{F}_m(\psi) = \int_M 1 + |\nabla^m \nu |^2 \, d\mu$, where $\nu$ is a local unit normal vector along $\psi$, $\nabla$ is the…