Program to calculate pure angular momentum coefficients in jj–coupling
نویسندگان
چکیده
A program for computing pure angular momentum coefficients in relativistic atomic structure for any scalar one– and two–particle operator is presented. The program, written in Fortran 90/95 and based on techniques of second quantization, irreducible tensorial operators, quasispin and the theory of angular momentum, is intended to replace existing angular coefficient modules from GRASP92. The new module uses a different decomposition of the coefficients as sums of products of pure angular momentum coefficients, which depend only on the tensor rank of the interaction but not on its details, with effective interaction strengths of specific interactions. This saves memory and reduces the computational cost of big calculations signficantly.
منابع مشابه
Pure spin–angular momentum coefficients for non–scalar one–particle operators in jj–coupling
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 of the Anco program now provides these coefficients for both, scalar as well as non–scalar one–particle operators as they arise frequently in the study o...
متن کاملCalculation of reduced coefficients and matrix elements in jj–coupling
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 coefficients of fractional parentage, the reduced coefficients of fractional parentage, the reduced matrix elements of the unit operator T (k) as well as the completely...
متن کاملAnalytical Scheme Calculations of Angular Momentum Coupling and Recoupling Coefficients
We investigate the Scheme programming language opportunities to analytically calculate the ClebschÄGordan coefˇcients, Wigner 6j and 9j symbols, and general recoupling coefˇcients that are used in the quantum theory of angular momentum. The considered coefˇcients are calculated by a direct evaluation of the sum formulas. The calculation results for large values of quantum angular momenta were c...
متن کاملFe b 20 09 Classes of admissible exchange - correlation density functionals for pure spin and angular momentum states
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the Kohn-Sham theory. To achieve this goal the unitary group technique is applied to label many-electron states of definite total spin and to calculate the correspo...
متن کاملAngular Momentum Diagrams
Starting from the simplest possible building blocks—a ket, a bra, a time-reversed ket, and a time-reversed bra— a diagrammatic formalism is developed for angular momentum coupling problems. The formalism comprises Clebsch–Gordan coefficients as well as 3jm-symbols. The idea of constructing invariants (internal lines) by contracting contragredient pairs of quantities is emphasized throughout. Th...
متن کامل