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Effective low-energy Hamiltonians for several different families of iron-based superconductors are compared after deriving them from the downfolding scheme based on first-principles calculations. Systematic dependences of the derived model…
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…
We report theoretical investigations of the tomographic procedure suggested by Itatani {\it et al.} [Nature, {\bf 432} 867 (2004)] for reconstructing highest occupied molecular orbitals (HOMO) using high-order harmonic generation (HHG).…
The electronic structures and properties of 2-oxazolidinone and the related compound cycloserine (CS) have been investigated using core and valence photoelectron spectroscopy and theoretical calculations. Isomerization of the central…
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…
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…
Context. The outer Milky Way has a lower metallicity than our solar neighbourhood, but still many molecules are detected in the region. Molecular line ratios can serve as probes to better understand the chemistry and physics in these…
Knowing the bulk elemental abundances of an exoplanetary atmosphere is not an easy task, but it is crucial to understand the formation history of planets. The purpose of this work is to show that the observability of TiO features at optical…
The debate over the orbital order in layered triangular lattice system NaTiO$_2$ has been rekindled by the recent experiments of McQueen, et al. \cite{cava} on NaVO$_2$ ({\em Phys. Rev. Lett.} {\bf 101}, 166402 (2008)). In view of this, the…
In this study, we present a systematic comparison of various approaches within the constrained random-phase approximation (cRPA) for calculating the Coulomb interaction parameter $U$. While defining the correlated space is straightforward…
We have analyzed the ab-initio local density approximation band structure calculations for the family of perovskite oxides, La$M$O$_3$ with $M$=Ti-Ni within a parametrized nearest neighbor tight-binding model and extracted various…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…
The atomic orbitals, hybridization and chemical bonding of the most common hydrides of boron, carbon, nitrogen and oxygen are described. This can be very instructive for beginning students in chemistry and chemical physics.
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
We report an analysis of intramolecular dynamics of the highly excited planar carbonyl sulfide (OCS) below and at the dissociation threshold by the Fast Lyapunov Indicator (FLI) method. By mapping out the variety of dynamical regimes in the…
A system of five ordinary differential equations is studied which combines the Lorenz-84 model for the atmosphere and a box model for the ocean. The behaviour of this system is studied as a function of the coupling parameters. For most…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
First-order structural phase transition is a common phenomenon in materials that qualitatively alters their physical properties. Yet, the abrupt first-order nature is usually unexplained by realistic computations, implying an omission of…
In this work, we investigate a Lagrangian model describing a particle constrained to move along non-degenerate conic sections, parameterized by the orbital eccentricity \( e \). In the non-relativistic regime, we apply the Dirac--Bergmann…