Related papers: Static dipole polarizabilities of polyacenes using…
The ability to optically engineer the Dirac band and electrically control the Fermi level in two-dimensional (2D) Dirac systems, such as graphene, has significantly advanced quantum technologies. However, similar tunability has remained…
The current study extends previous analytical and numerical solutions of chronopotentiometric response of one-dimensional systems consisting of three layers to the more realistic two-dimensional heterogeneous ion-permselective medium. An…
Electrostatic polarization is important in many nano-/micro-scale physical systems such as colloidal suspensions, biopolymers, and nanomaterials assembly. The calculation of polarization potential requires an efficient algorithm for solving…
We employ density functional theory to study in detail the crystallization of super-paramagnetic particles in two dimensions under the influence of an external magnetic field that lies perpendicular to the confining plane. The field induces…
We show that a strongly renormalized band of polaronic quasiparticle excitations is induced at the Fermi level of an interacting many-electron system on increasing the coupling of the electrons to local phonons. We give results for the…
The three band p-d model of strongly correlated electrons interacting with optical phonon via diagonal and off-diagonal electron-phonon interaction is considered within cluster perturbation theory. At first step the exact diagonalization of…
The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with…
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…
In this paper we give an application of Dalgarno-Lewis method, the latter not usually taught in quantum mechanics courses. This is very unfortunate since this method allows to bypass the sum over states appearing in the usual perturbation…
The polaron binding energy and effective mass in a degenerate polar gas is calculated in the fractional-dimensional approach under plasmon pole approximation.The effect of carrier densities on the static and dynamic screening correction of…
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…
The qualitative reliability of the dynamical mean field theory (DMFT) is investigated for systems in which either the actual carrier density or the effective carrier density is low, by comparing the exact perturbative and dynamical mean…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement…
The dynamical susceptibility of strongly correlated electronic systems can be calculated within the framework of the dynamical mean-field theory (DMFT). The required measurement of the four-point vertex of the auxiliary impurity model is…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to sometimes break molecular symmetries. An example of this is…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We apply the method developed in Ref. [S.B.Chernyshuk and B.I.Lev, Phys.Rev.E, \textbf{81}, 041701 (2010)] for theoretical investigation of colloidal elastic interactions between axially symmetric particles in the confined nematic liquid…