Related papers: Current-density implementation for calculating fle…
We present a fully parameter-free density-functional approach for the accurate description of optical absorption spectra of insulators, semiconductors and metals. We show that this can be achieved within time-dependent…
Frozen Density Embedding Theory (FDET) [Wesolowski {\it Phys. Rev. A} {\bf 77}, 012504 (2008)] provides the interpretation of the eigenvalue equations for an embedded $N'$-electron wavefunction, in which the embedding operator is…
The relationship between the applied elastic strain gradient and the induced electric polarization in the alpha-phase polyvinylidene fluoride (PVDF) films under bending conditions has been investigated. Our experimental studies have shown…
Flexoelectricity shows promising applications for self-powered devices with its increased power density. This paper presents a second-order computational homogenization strategy for flexoelectric composite. The macro-micro scale transition,…
The frequency dependent conductance of a two-dimensional quantum wire is computed using a current conserving formalism. The correction to the dc-conductance due to a time-dependent potential is related to the local partial density of states…
We perform a frequency-resolved analysis of electron dynamics in solids to obtain microscopic insight into linear and nonlinear optical phenomena. For the analysis, we first compute the electron dynamics under optical electric fields and…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
We studied the continuity equation in presence of a local potential, and a non-local potential arising from electron-electron interaction in both commutative and non-commutative phase-space. Furthermore, we examined the influence of the…
Previously obtained expressions describing the intensity of stationary fluorescence emitted by a multicomponent solution were significantly improved by using matrix calculus. Then, using a similar technique, new expressions describing the…
We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap…
We discuss the foundations and extend the range of applicability of the widely used Kubo-Greenwood formula (KGF) for the electronic conductivity. The conductivity is derived from the current density, and only the probability amplitude…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
We demonstrate a novel technique for the measurement of the charge carried by a colloidal particle. The technique uses the phenomenon of the resonance of a particle held in an optical tweezers trap and driven by a sinusoidal electric field.…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
The bulk photovoltaic effect is an experimentally verified phenomenon by which a direct charge current is induced within a non-centrosymmetric material by light illumination. Calculations of its intrinsic contribution, the shift current,…
Static flexoelectric effect in a finite sample of a solid is addressed in terms of phenomenological theory for the case of a thin plate subjected to bending. It has been shown that despite an explicit asymmetry inherent to the bulk…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
We present a theoretical and experimental study of Josephson vortex (fluxon) moving in the presence of spatially homogeneous dc and ac bias currents. By mapping this problem to the problem of calculating the current-voltage characteristic…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…