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An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
The spontaneous organization of particles at the boundary between two fluids is a common occurrence. Scientists have extensively investigated various internal and external factors to manipulate and guide these self-assembly processes. This…
The evolution of the interface between two ideal dielectric liquids in a strong vertical electric field is studied. It is found that a particular flow regime, for which the velocity potential and the electric field potential are linearly…
Although atomic diffusion on metal surfaces under high electric fields has been studied theoretically and experimentally since the 1970s, its accurate and quantitative theoretical description remains a significant challenge. In our previous…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
We derive the non-retarded energy shift of a neutral atom for two different geometries. For an atom close to a cylindrical wire we find an integral representation for the energy shift, give asymptotic expressions, and interpolate…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
The structures of dilute electrolyte solutions close to non-uniformly charged planar substrates are systematically studied within the entire spectrum of microscopic to macroscopic length scales by means of a unified classical density…
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…
Viscous flow of interacting electrons in two dimensional materials features a bunch of exotic effects. A model resembling the Navier-Stokes equation for classical fluids accounts for them in the so called hydrodynamic regime. We performed a…
Fundamental mechanisms of energy storage, corrosion, sensing, and multiple biological functionalities are directly coupled to electrical processes and ionic dynamics at solid-liquid interfaces. In many cases, these processes are spatially…
When electrons flow as a viscous fluid in anisotropic metals, the reduced symmetry can lead to exotic viscosity tensors with many additional, nonstandard components. We present a viscometry technique that can, in principle, measure the…
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution…
An external electric field changes the physical properties of polar-liquids due to the reorientation of their permanent dipoles. For example it should affect significantly the physical properties of water confined in a nanochannel. The…
The molecular water structure at charged aqueous interfaces is shaped by interfacial electric fields, which can induce significant anisotropy in the molecular orientations extending over nanometer-scale distances. Despite great relevance,…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…