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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11320/22:10446465

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

<a href="/cs/project/GA20-21179S" target="_blank" >GA20-21179S: Studium nehermitovských degenerací (tzv. zvláštních bodů) v atomové fyzice prostřednictvím XUV laserových impulzů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Computer Physics Communications

ISSN

0010-4655

e-ISSN

1879-2944

Svazek periodika

280

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

108490

Kód UT WoS článku

000862745700007

EID výsledku v databázi Scopus

2-s2.0-85136474840