相关论文: On the secondly quantized theory of many-electron …
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
General method is suggested to find non-relativistic and relativistic matrix elements of one- and two-electron operators for any number of open shells in atom, requiring neither coefficients of fractional parentage nor unit tensors. It is…
The tensorial form of the spin-other-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements according to an approach, based…
This library (collection of subroutines) is presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. These quantities include the coefficients of fractional parentage,…
In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the…
A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G.Gaigalas, S.Fritzsche and I.P.Grant, CPC 139 (2001) 263], the new version…
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…
Whether for fundamental studies or nuclear data evaluations, first-principle calculations of atomic nuclei constitute the path forward. Today, performing \textit{ab initio} calculations (a) of heavy nuclei, (b) of doubly open-shell nuclei…
Methods of angular momenta are modified and used to solve some actual problems in quantum mechanics. In particular, we re-derive some known formulas for analytical and numerical calculations of matrix elements of the vector physical…
In the nonrelativistic many-electron approximation of the theory of photoionization of the atom in the formalism of secondary quantization and the theory of irreducible tensor operators, analytical structures for the quadrupole transition…
The phenomenological Landau theory of the spin precession has been used to reproduce the out-of-equilibrium properties of many magnetic systems. However, such an approach suffers from some serious limitations. The main reason is that the…
The three-particle operator in a second quantized form is studied. The operator is transformed into irreducible tensor form. Possible coupling schemes, distinguished by the classes of symmetric group \mathrm{S_{6}}, are presented.…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
In this paper, we will assume that the structure picture of the rotation angles will be changed according to the scale of measurement (minimum measurable angle) and if we have a device with very high accuracy (high resolution) then we can…
Matrix elements of spherical tensor operators are fundamental to the analysis of lanthanide spectra in both amorphous and crystalline host materials. In the intermediate coupling scheme, the eigenvectors of the Hamiltonian define the…
Magnetic molecules are investigated with respect to their usability as units in future quantum devices. In view of quantum computing, a necessary prerequisite is a long coherence time of superpositions of low-lying levels. In this article,…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
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…