Related papers: Hole Localization in Molecular Crystals From Hybri…
Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of small polarons are either computationally costly or not…
Acceptor-doped perovskite oxides like BaZrO$_3$ are showing great potential as materials for renewable energy technologies where hydrogen acts an energy carrier, such as solid oxide fuel cells and hydrogen separation membranes. While ionic…
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…
The method has been developed to calculate effects of polarization not only for a atomic core in a field of valent electron, but also polarization of atom as a whole in the electron-hole formalism. A secondary quantized density matrix for…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
We present polaron effective masses and selected polaron band structures of the Holstein molecular crystal model in 1-D as computed by the Global-Local variational method over a wide range of parameters. These results are augmented and…
We performed first-principle calculations based on the supercell and cluster approaches to investigate the neutral Al impurity in smoky quartz. Electron paramagnetic resonance measurements suggest that the oxygens around the Al center…
A detailed treatment of an electro-optical trap for polar molecules, realized by embedding an optical trap within a uniform electrostatic field, is presented and the trap's properties analyzed and discussed. The electro-optical trap offers…
We calculate the photoionization cross-section of a molecular endohedral. We limit ourselves to two-atomic molecules. The consideration is much more complex than for atomic endohedrals because the system even for almost spherical fullerenes…
The effects of strong Coulomb correlations in dense three-dimensional electron-hole plasmas are studied by means of unbiased direct path integral Monte Carlo simulations. The formation and dissociation of bound states, such as excitons and…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Optical absorption imaging has become a common technique for detecting the density distribution of ultracold atoms. The defocus effect generally produces artificial spatial structures in the obtained images, which confuses our understanding…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
Hot alkali metal vapors enclosed in sub-micron spectroscopic cells provide an ideal system for fundamental studies of the atom-wall and atom-light interactions at nanoscale. Here, we propose a novel approach for calculating the eigenmodes…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…
A simple model for the autolocalization of a free charged particle is presented. The polarization well in the model is deep enough for only one localized level. In dielectric materials with a sufficiently large dielectric constant, two…
We describe one-dimensional photonic crystals that support a guided mode suitable for atom trapping within a unit cell, as well as a second probe mode with strong atom-photon interactions. A new hybrid trap is analyzed that combines optical…
Defect electrons (holes) play an important role in most technologically important complex oxides; many of which possess perovskite-related structures. In this contribution we present the first detailed characterization of localized hole…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…