Related papers: Muffin Tin Orbitals of Arbitrary Order
In this work, the transition matrix elements for inelastic electron--electron scattering are investigated. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
Based on standard perturbation theory, we present a full quantum derivation of the formula for the orbital magnetization in periodic systems. The derivation is generally valid for insulators with or without a Chern number, for metals at…
We present the theory of orbital ordering in orbital-degenerate itinerant electron systems. After proposing the criterion of instability for orbital ordering or orbital density wave ordering, we find that the orbital and the spin-orbital…
The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…
From a group action on a space, define a variant of the configuration space by insisting that no two points inhabit the same orbit. When the action is almost free, this "orbit configuration space" is the complement of an arrangement of…
We introduce the concept of \emph{orbital altermagnetism}, a symmetry-protected magnetic order of pure orbital degrees of freedom. It is characterized with ordered anti-parallel orbital magnetic moments in real space but momentum-dependent…
In this review article, we survey the relatively new theory of orbital magnetization in solids-often referred to as the "modern theory of orbital magnetization"-and its applications. Surprisingly, while the calculation of the orbital…
We study a simple analytic solution to Einstein's field equations describing a thin spherical shell consisting of collisionless particles in circular orbit. We then apply two independent criteria for the identification of circular orbits,…
A family of orbiting resonances in molecular scattering is globally described by using a single pole moving in the complex angular momentum plane. The extrapolation of this pole at negative energies gives the location of the bound states.…
Scattering of a spin-1/2 particle off a spin-0 target is formulated based on a simple three-dimensional momentum-spin basis. The azimuthal behaviour of both the potential and the T-matrix elements leads to a set of integral equations for…
Partial wave decomposition is one of the main tools within the modern S-matrix studies. We present a method to compute partial waves for $2\to2$ scattering of spinning particles in arbitrary spacetime dimension. We identify partial waves as…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…
In order to determine types of the orbital ordering in manganites, we study theoretically the polarization dependence of the anomalous X-ray scattering which is caused by the anisotropy of the scattering factor. The general formulae of the…
We present the formalism and demonstrate the use of the overlapping muffin-tin approximation (OMTA). This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron…
We present an alternative method for constructing the exact and approximate solutions of electromagnetic wave equations whose source terms are arbitrary order multipoles on a curved spacetime. The developed method is based on the…
We present an analysis of the dependence of the resonant orbital order and magnetic scattering spectra on the spin configuration. We consider an arbitrary spin direction with respect to the local crystal field axis, thus lowering…
Using first principle band structure calculations, we critically examine results of resonant x-ray scattering experiments which is believed to directly probe charge and orbital ordering. Considering the specific case of La0.5Sr1.5MnO4, we…
We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed…