Related papers: Electro-optic properties from ab initio calculatio…
Electro-optic sampling has emerged as a new quantum technique enabling measurements of electric field fluctuations on subcycle time scales. Probing a second-order nonlinear material with an ultrashort coherent laser pulse imprints the…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
The helical-flexo-electro-optic effect shows interesting in-plane electro-optic switching behaviour due to flexoelectric coupling with applied electric fields. Previous understanding of the behaviour has been generally based on an analytic…
The electronic structure of CoO is studied by resonant inelastic soft X-ray scattering spectroscopy using photon energies across the Co 2p absorption edges. The different spectral contributions from the energy-loss structures are identified…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…
We further develop the description of redshift space distortions within the Effective Field Theory of Large Scale Structures. First, we generalize the counterterms to include the effect of baryonic physics and primordial non-Gaussianity.…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
In Acousto-Electric tomography, the objective is to extract information about the interior electrical conductivity in a physical body from knowledge of the interior power density data generated from prescribed boundary conditions for the…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…
In the last decade atomically thin 2D materials have emerged as a perfect platform for studying and tuning light-matter interaction and electronic properties in nanostructures. The optoelectronic properties in layered materials such as…
Understanding, optimizing, and controlling the optical absorption process, exciton gemination, and electron-hole separation and conduction in low dimensional systems is a fundamental problem in materials science. However, robust and…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…
In the last few years, new Adaptive Optics [AO] techniques have emerged to answer new astronomical challenges: Ground-Layer AO [GLAO] and Multi-Conjugate AO [MCAO] to access a wider Field of View [FoV], Multi-Object AO [MOAO] for the…
We propose and test stable algorithms for the reconstruction of the internal conductivity of a biological object using acousto-electric measurements. Namely, the conventional impedance tomography scheme is supplemented by scanning the…
A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular magnetic field, that…
Electrical properties (EP), namely permittivity and electric conductivity, dictate the interactions between electromagnetic waves and biological tissue. EP can be potential biomarkers for pathology characterization, such as cancer, and…
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)…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…