Related papers: A Theory of Electrodynamic Responses for Bounded M…
The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wavefunctions. Our analysis is…
A wide range of unconventional transport phenomena have recently been observed in single-crystal delafossite metals. Here, we present a theoretical framework to elucidate electron transport using a combination of first-principles…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
Electrostatic correlation effects in inhomogeneous symmetric electrolytes are investigated within a previously developed electrostatic self-consistent (SC) theory (R.R. Netz and H. Orland, Eur. Phys.J. E 11, 301 (2003)). To this aim, we…
We investigate a fundamental electromagnetic theorem, namely the uniqueness theorem, in the context of nonlocal electromagnetics, as simulated by a popular semiclassical model, the Hydrodynamic Drude Model (HDM) and extensions thereof such…
The analytical theories derived here for the acoustic load impedance measured by a quartz crystal microbalance (QCM), due to the presence of layers of different types (rigid, elastic and viscous) immersed in a fluid, display generic…
Real-space mapping of doping concentration in semiconductor devices is of great importance for the microelectronic industry. In this work, a scanning microwave impedance microscope (MIM) is employed to resolve the local conductivity…
Applications of metallic metamaterials have generated significant interest in recent years. Electromagnetic behavior of metamaterials in the optical range is usually characterized by a local-linear response. In this article, we develop a…
The effect of realistic metal electronic structure on the lower limit of resistivity in [100] oriented n-Si is investigated using full band Density Functional Theory and Semi-Empirical Tight Binding (TB) calculations. Using simulation unit…
Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…
Starting from the general modal solutions for a homogeneous layer of arbitrary material and crystalline symmetry, a matrix formalism is developed to establish the semi analytical expressions of the surface impedance matrices (SIM) for a…
Porous electrodes{made of hierarchically nanostructured materials{are omnipresent in various electrochemical energy technologies from batteries and supercapacitors to sensors and electrocatalysis. Modeling the system-level macroscopic…
The physical pictures of eigen-mode theory (EMT) and the conventional characteristic mode theory (CMT) reveal a fact that: the EMT and CMT are the modal theories for electromagnetic wave-guiding and scattering (for details, please see the…
We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron…
Analytical formulation of sub-cycle modulation (SCM) of dielectrics including electron excitation is presented. The SCM is sensitive to not only the time-resolved dynamical Franz-Keldysh effect (Tr-DFKE) [T. Otobe, et al., Phys. Rev. B 93,…
We present a general semiclassical theory of the orbital magnetic response of noninteracting electrons confined in two-dimensional potentials. We calculate the magnetic susceptibility of singly-connected and the persistent currents of…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
In this second paper, we develop transferable semi-empirical parameters for the technologically important material, silicon, using Extended Huckel Theory (EHT) to calculate its electronic structure. The EHT-parameters areoptimized to…