Related papers: First-Principles Calculations at Constant Polariza…
In this work, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO$_3$ and SrMnO$_3$. In the strongly correlated metallic…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
The formulation of the eigenvalue problem for the Schr\"odinger equation is studied, for the numerical solution a new approach is applied. With the usual exponentially rising free-state asymptotical behavior, and also with a first order…
Raman spectroscopy is a powerful and nondestructive method that is widely used to study the vibrational properties of solids or molecules. Simulations of finite-temperature Raman spectra rely on obtaining polarizabilities along molecular…
We propose the fast semi-analytical method of modelling the polarization curves in the voltammetric experiment. The method is based on usage of the special func- tions and shows a big calculation speed and a high accuracy and stability. Low…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
We present a complete calculation, fully accounting for quantum effects and for molecular flexibility, of the first dielectric virial coefficient of water and its isotopologues. The contribution of the electronic polarizability is computed…
This article gives an analysis of the behavior of polarizing grids and reflecting polarizers by solving Maxwell's equations, for arbitrary angles of incidence and grid rotation, for cases where the excitation is provided by an incident…
In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…
A first principles approach for spin and angle resolved resonant photoemission is developed within multiple scattering theory and applied to a Cr(110) surface at the 2$p$-3$d$ resonance. The resonant photocurrent from this non ferromagnetic…
We extend our previous first-principles theory for perovskite ferroelectric phase transitions to treat also antiferrodistortive phase transitions. Our approach involves construction of a model Hamiltonian from a Taylor expansion,…
This work investigates the implications of very special relativity (VSR) on the calculation of vacuum polarization for fermions in the presence of Maxwell and Kalb-Ramond gauge fields in four-dimensional spacetime. We derive the…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
Short dangling bond wires (DB wires), fabricated on H-terminated Si(001) surfaces, show patterns of displacement that depend on their length. We have performed density function calculations, with and without spin-polarisation, designed to…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
In undergraduate optics courses, diffraction gratings are studied extensively, generally within the scalar approximation. When the vector nature of light is taken into account, so-called polarization diffraction gratings have been proposed,…
We develop a general theory of electric polarization induced by inhomogeneity in crystals. We show that contributions to polarization can be classified in powers of the gradient of the order parameter. The zeroth order contribution reduces…
Separation of variables (SoV) is a powerful method expected to be applicable for a wide range of quantum integrable systems, from models in condensed matter physics to gauge and string theories. Yet its full implementation for many higher…