相关论文: Marcus-Hush-Chidsey Kinetics at Electrode-Electrol…
The article presents results of discrete thermodynamics (DTD) basic application to electrochemical systems. Consistent treatment of the electrochemical system as comprising two interacting subsystems - the chemical and the electrical…
The zero temperature response of an interacting electron liquid to a time-dependent vector potential of wave vector q and frequency w such that q << q_F, qv_F<< w << E_F/hbar (where q_F, v_F and E_F are the Fermi wavevector, velocity and…
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
The kinetics of an irreversible catalytic reaction on substrate of arbitrary dimension is examined. In the limit of infinitesimal reaction rate (reaction-controlled limit), we solve the dimer-dimer surface reaction model (or voter model)…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
Electrons most often organize into Fermi-liquid states in which electron-electron interactions play an inessential role. A well known exception is the case of one-dimensional (1D) electron systems (1DES). In 1D the electron Fermi-surface…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Electropolymerization plays a critical role in the electrochemical systems. In this chapter, we address such role within the context of interplay between kinetics and energetics. The trains of chin radical reactions leads to the formation…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
We investigate the ultrafast response of the bismuth (111) surface by means of time resolved photoemission spectroscopy. The direct visualization of the electronic structure allows us to gain insights on electron-electron and…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
The energy spectrum of the conduction band in HgTe/Cd$_x$Hg$_{1-x}$Te quantum wells of a width $d=(4.6-20.2)$ nm has been experimentally studied in a wide range of electron density. For this purpose, the electron density dependence of the…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
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 calculate the dielectric response of crystalline silicon following irradiation by a high-intensity laser pulse, modeling the dynamics by time-dependent density functional theory (TDDFT). The pump-probe measurements are numerically…
What are the ground states of an interacting, low-density electron system? In the absence of disorder, it has long been expected that as the electron density is lowered, the exchange energy gained by aligning the electron spins should…