Related papers: First-Principles Calculations at Constant Polariza…
In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping…
The primordial power spectrum describes the initial perturbations in the Universe which eventually grew into the large-scale structure we observe today, and thereby provides an indirect probe of inflation or other structure-formation…
Two important cases, where boundary conditions and solutions of the well-known integrable equations on a semi-strip are uniquely determined by the initial conditions, are rigorously studied in detail. First, the case of rectangular matrix…
The molecular dipole moment and magnetic hyperfine structure constant demand an accurate wavefunction far from the nucleus and in near nuclear region, respectively. We, therefore, employ the so-called Z-vector method in the domain of…
In this article we propose a numerical algorithm to compute the intensity and polarization of a polychromatic electromagnetic radiation crossing a medium with graded refractive index and modeled by the Vector Radiative Refractive Transfer…
We study the backstepping stabilization of higher order linear and nonlinear Schr\"odinger equations on a finite interval, where the boundary feedback acts from the left Dirichlet boundary condition. The plant is stabilized with a…
X-ray absorption and its dependence on the polarization of light is a powerful tool to investigate the orbital and spin moments of magnetic materials and their orientation relative to crystalline axes. Here, we present a program for the…
Deformations in piezoelectric materials lead to conduction effects, which are due to two contributions: the relative displacements of the ionic cores, and the so-called orbital polarization. This work is devoted to the rigorous derivation…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
Berry phase polarization calculations have been investigated for several ferroelectric materials from the point of view of practical calculations. It was shown that interpretation of the results is particular to each case due to the…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
First-principles full potential calculations based on Zeroth Order Regular Approximation (ZORA) relativistic Hamiltonian and Kohn-Sham form of Density Functional Theory (KS DFT) in local spin density approximation (LSDA) are reported for…
Short and long range impurity-induced polar ordering in Sr1-xCaxTiO3 with x = 0.014 (SCT-1.4) and SrTi(16O0.0318O0.97)3 (STO-18) single crystals were investigated and discussed on the basis of the light refraction temperature dependences…
Consistent perturbation theory for thermodynamical quantities in type II superconductors in magnetic field at low temperatures is developed. It is complementary to the existing expansion valid at high temperatures. Magnetization and…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
We present results of the first-principles calculation of Cs dipole static polarizabilities for the Ns (N = 6 - 12), Np_j (N = 6 - 10), and Nd_j (N = 5 - 10) states using the relativistic all-order method. In our implementation of the…
We develop a method for calculating the electron-phonon vertex in polar semiconductors and insulators from first principles. The present formalism generalizes the Fr\"ohlich vertex to the case of anisotropic materials and multiple phonon…
We study the polarization of an electron scattered by different static potentials. The initial state of the electron is chosen as a wavepacket to construct the definite orbital angular momentum, and the final polarization of the electron,…
In this paper, we propose a unified formalism, using Green's functions, to integrate out the electrons in an insulator under uniform electromagnetic fields. We derive a perturbative formula for the Green's function in the presence of…
A new approach to polarization algebra is introduced. It exploits the geometric properties of spinors in order to represent wave states consistently in arbitrary directions in three dimensional space. In this first expository paper of an…