Calculation of atomic integrals between relativistic functions by means of algebraic methods

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389021%3A_____%2F22%3A00565855" target="_blank" >RIV/61389021:_____/22:00565855 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11320/22:10446465

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S0010465522002090?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0010465522002090?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cpc.2022.108490" target="_blank" >10.1016/j.cpc.2022.108490</a>

Result language

angličtina

Original language name

Calculation of atomic integrals between relativistic functions by means of algebraic methods

Original language description

We propose the use of Sturmian basis set for relativistic atomic structure calculations. We describe a numerically stable algebraic calculation of one- and two-particle radial integrals. The method is illustrated on the basis set independent calculation of energies, electric dipole moments, hyperfine integrals and parity non-conserving (PNC) amplitude for Cs in Dirac-Hartree-Fock approximation with frozen core orbitals. The previously reported results for electric dipole moments and PNC amplitude are found to be strongly basis dependent. Program summary: Program title: PASC CPC Library link to program files: https://doi.org/10.17632/xycmhhcr5h.1 Licensing provisions: MIT Programming language: Fortran 2008 Nature of problem: Precise atomic measurements require reliable and highly accurate atomic structure calculations. Here we deal with the problem of numerical stability of the atomic integrals and basis set independence of the calculations. Solution method: The radial parts of the electronic orbitals are expanded in a discrete Sturmian functions that are eigenfunctions of one of the generators of the so(2,1) Lie algebra. This algebraic structure is used to deduce algebraic relations between the radial parts of the atomic integrals. This leads to numerically stable calculation, which in turn allows to achieve basis set independence. Additional comments including restrictions and unusual features: The method is currently restricted to the Dirac-Hartree-Fock method. However, this limitation will be lifted in future versions, which will be extended with the coupled clusters method.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

<a href="/en/project/GA20-21179S" target="_blank" >GA20-21179S: Observations of exceptional points in atomic physics using XUV laser pulses</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Computer Physics Communications

ISSN

0010-4655

e-ISSN

1879-2944

Volume of the periodical

280

Issue of the periodical within the volume

November

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

15

Pages from-to

108490

UT code for WoS article

000862745700007

EID of the result in the Scopus database

2-s2.0-85136474840