Related papers: Muffin Tin Orbitals of Arbitrary Order
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary…
Using the gravitational potential and source multipole moments bilinear in the spins, first computed to next-to-leading order (NLO) in the post-Newtonian (PN) expansion within the effective field theory (EFT) framework, we complete here the…
Periodic orbits in chaotic systems form clusters, whose elements traverse approximately the same points of the phase space. The distribution of cluster sizes depends on the length n of orbits and the parameter p which controls closeness of…
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
A many body Hamiltonian comprising pairing, quadrupole-quadrupole and spin-spin interaction is treated within a projected spherical basis with the aim of describing the detailed structure of the magnetic states of orbital and spin-flip…
The electron in a solid can be considered a bound state of the three independent, fundamental degrees of freedom creating quasi-particles: spinons, carrying the electron spin; plasmons carrying the collective charge mode and orbitons…
A quantum generalization of the semiclassical theory of Gutzwiller is given. The new formulation leads to systematic orbit-by-orbit inclusion of higher $\hbar$ contributions to the spectral determinant. We apply the theory to billiard…
We use ab initio electronic-structure methods to investigate random-matrix theory (RMT) universality in molecular electronic structure. Using single-reference electronic structure methods, including Hartree-Fock, configuration-interaction…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the…
We report on a dynamical mean-field theoretical analysis of emerging low-temperature phases in multicomponent gases of fermionic alkaline-earth(-like) atoms in state-dependent optical lattices. Using the example of $^{173}$Yb atoms, we show…
A twistorial formulation of a particle of arbitrary spin has been constructed. Equations of the twistor formulation are obtained for massive and massless spinning particles. The twistor space of the massive particle is formed by two…
The Product of Exponentials (PoE) formulation is most commonly used in the field of robotics, but has recently been adapted for use in describing orbital motion. The PoE formula for orbital mechanics is an alternate method for defining and…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…
The instantaneous contributions to the 3PN gravitational wave luminosity from the inspiral phase of a binary system of compact objects moving in a quasi elliptical orbit is computed using the multipolar post-Minkowskian wave generation…
We derive the first order phase space dependence of spin-orbit motion of a particle in an accelerator by expanding the Thomas-BMT equation. Different forms can be found in the literature and we show how these are related, and care is taken…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
We derive a necessary condition for the existence of marginally stable circular orbits of test particles in stationary axisymmetric spacetimes which possess a refection symmetry with respect to the equatorial plane; photon orbits are also…
We exhibit algorithms for calculating Tits' buildings and orbits of vectors in a lattice $L$ for certain subgroups of $\operatorname{O}(L)$. We discuss how these algorithms can be applied to understand the configuration of boundary…