Related papers: Local-field distribution in resonant composites: G…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
The distribution of the electric microfield at a charged particle moving in a two-component plasma is calculated. The theoretical approximations are obtained via the parameter integration technique and using the screened pair approximation…
This study considers electronic transitions within donor-acceptor complexes dissolved in media with macroscopic polarization. The change of the polarizability of the donor-acceptor complex in the course of electronic transition couples to…
We present a method for computing thermal properties of classical spin clusters with arbitrarily chosen interactions between spins. For such systems, instability channels are \textit{a priori} not known. The method is based on the…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
In this work, we compare the effects of electromagnetic (EM) fields on strong coupling systems in two formalisms: in-out and in-in, which are different from each other when a finite electric field is present. The chiral effective…
In the modal approach to clustering, clusters are defined as the local maxima of the underlying probability density function, where the latter can be estimated either non-parametrically or using finite mixture models. Thus, clusters are…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
The transmission through a magnetic layer of correlated electrons sandwiched between non-interacting normal-metal leads is studied within model calculations. We consider the linear regime in the framework of the Meir-Wingreen formalism,…
We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around…
Delocalization problem for a two-dimensional non-interacting electron system is studied under a random magnetic field. With the presence of a random magnetic field, the Hall conductance carried by each eigenstate can become nonzero and…
Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…
In this paper, we extend the resonant modal theory (RMT) developed previously for a metal object to an arbitrary source region consisting of metals, dielectrics, or the combination of both. The influences of dielectrics on the fields are…
The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…
The near-threshold clustering phenomenon is well understood by the low-energy universality, for shallow bound states below the threshold. Nevertheless, the characteristics of resonances slightly above the threshold still lack thorough…
The generator coordinate method of a microscopic cluster model is developed to treat the resonance and scattering of nuclear clusters with complex scaling. We consistently derive the formulation of the complex scaling for the microscopic…
A formalism for the study of highly interacting electronic systems is presented. The proposed scheme is based on two key concepts: composite operators and algebra constraints. Composite field operators, that naturally appear as a…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…