Fine-Tuning of Atomic Energies in Relativistic Multiconfiguration Calculations

Li, Yanting (författare): Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM),Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China.

Gaigalas, Gediminas (författare): Vilnius Univ, Inst Theoret Phys & Astron, Vilnius 010222, Lithuania.

Li, Wenxian (författare): Chinese Acad Sci, Natl Astron Observ, Beijing 100012, Peoples R China.

Chen, Chongyang (författare): Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China.

Jönsson, Per (författare): Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM)

(creator_code:org_t)

Relaterad länk:: https://doi.org/10.3...; visa fler...; https://mau.diva-por... (primary) (Raw object); https://urn.kb.se/re...; https://doi.org/10.3...; visa färre...

Abstract Ämnesord

Stäng

Ab initio calculations sometimes do not reproduce the experimentally observed energy separations at a high enough accuracy. Fine-tuning of diagonal elements of the Hamiltonian matrix is a process which seeks to ensure that calculated energy separations of the states that mix are in agreement with experiment. The process gives more accurate measures of the mixing than can be obtained in ab initio calculations. Fine-tuning requires the Hamiltonian matrix to be diagonally dominant, which is generally not the case for calculations based on jj-coupled configuration state functions. We show that this problem can be circumvented by a method that transforms the Hamiltonian in jj-coupling to a Hamiltonian in LSJ-coupling for which fine-tuning applies. The fine-tuned matrix is then transformed back to a Hamiltonian in jj-coupling. The implementation of the method into the General Relativistic Atomic Structure Package is described and test runs to validate the program operations are reported. The new method is applied to the computation of the 2s(21)S(0)-2s2p(1,3)P(1) transitions in C III and to the computation of Rydberg transitions in B I, for which the 2s(2)p(22)S(1/2) perturber enters the 2s(2)ns(2)S(1/2) series. Improved convergence patterns and results are found compared with ab initio calculations.

Av författaren/redakt...: Li, Yanting; Gaigalas, Gedimi ...; Li, Wenxian; Chen, Chongyang; Jönsson, Per

Om ämnet

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.