Related papers: Integration over spin-angular variables in atomic …

The essential role of synthetic spin-orbit coupling in discovering new topological matter phases with cold atoms is widely acknowledged. However, the engineering of spin-orbit coupling remains unclear for arbitrary-spin models due to the…

The properties of the pairing interaction in the shell model framework are considered with the aid of the exact numerical solution utilizing the quasispin symmetry. We emphasize the features which are out of reach for the usual approximate…

We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…

Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…

We determine the complete set of generalized spin squeezing inequalities, given in terms of the collective angular momentum components, for particles with an arbitrary spin. They can be used for the experimental detection of entanglement in…

We introduce a general scheme to detect various multiparticle entanglement structures from global non-permutationally invariant observables. In particular, we derive bounds on the variance of non-permutationally invariant and collective…

We determine the complete set of generalized spin squeezing inequalities. These are entanglement criteria that can be used for the experimental detection of entanglement in a system of spin-1/2 particles in which the spins cannot be…

Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…

Many areas of chemistry are devoted to the challenge of understanding, predicting, and controlling the behavior of strongly localized electrons. Examples include molecular magnetism and luminescence, color centers in crystals,…

Using the complete orthonormal sets of radial parts of nonrelativitistic exponential type orbitals (2,1, 0, 1, 2, ...) and spinor type tensor spherical harmonics of rank s the new formulae for the 2(2s+1)-component relativistic spinors…

The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…

General formulas of the two-electron operator representing either atomic or effective interactions are given in a coupled tensorial form in relativistic approximation. The alternatives of using uncoupled, coupled and antisymmetric…

Ab initio studies of atomic nuclei are based on Hamiltonians including one-, two- and three-body operators with very complicated structures. Traditionally, matrix elements of such operators are expanded on a Harmonic Oscillator…

Interactions between the different degrees of freedom form the basis of many manifestations of intriguing physics in condensed matter. In this respect, quantifying the dynamics of normal modes that themselves arise from these interactions…

We develop a systematic approach to deriving addition theorems for, and some other bilocal sums of, spin spherical harmonics. In this first part we establish some necessary technical results. We discuss the factorization of orbital and spin…

A unified model of molecular and atomistic spin dynamics is presented enabling simulations both in microcanonical and canonical ensembles without the necessity of additional phenomenological spin damping. Transfer of energy and angular…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

Calculating dynamical spin correlations is essential for matching model magnetic exchange Hamiltonians to momentum-resolved spectroscopic measurements. A major numerical bottleneck is the diagonalization of the dynamical matrix, especially…

The relativistic approach to electroweak properties of two-particle composite systems developed in Ref. [A.F.Krutov, V.E.Troitsky, Phys.Rev.C. 65 (2002) 045501] is generalized here to the case of nonzero spin. In developed technique the…

By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two- and four-component spinor wave functions, and Slater spinor orbitals…