The relativistic hydrogen-like atom in a finite magnetic field

Journal article

This work focuses on developing an efficient numerical method to solve the relativistic hydrogen-like atom in a finite magnetic field. To this end, we derive and implement an algorithm based on Gaussian-type orbitals that exploits fermionic symmetry to accelerate the calculations and to distinguish states of different character. This is then used to investigate a novel type of mixing regime between internal and external magnetic interactions. Finally, we assess the implications for the core region of heavy elements, where spin-orbit coupling is much stronger than the effects of external magnetic fields, and the consequences for quantum chemical calculations on heavy atoms in the vicinity of white dwarfs.

Authors: Menges, B; Huynh, BC; Visscher, L; Pausch, A

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Springer
• Journal: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
• Volume: 145
• Issue: 5
• Article number: 43
• Publication date: 2026-04-20
• Acceptance date: 2026-03-03
• DOI: 10.1007/s00214-026-03288-8
• EISSN: 1432-2234
• ISSN: 1432881X, 1432-881X
• Language: English
• Keywords: Magnetic fields; Symmetry; Relativistic effects; Heavy elements