Equation-of-Motion Coupled-Cluster Variants in Combination with Perturbative Triples Corrections in Strong Magnetic Fields
Marios-Petros Kitsaras, Florian Hampe, Lena Reimund, Stella Stopkowicz
TL;DR
This paper introduces new computational methods to study electronic states of atoms and molecules in strong magnetic fields, aiding in the analysis of white dwarf star spectra.
Contribution
The implementation of EOM-CCSD variants and non-perturbative triples corrections in strong magnetic fields is novel.
Findings
The methods enable the investigation of IPs and EAs in strong magnetic fields for first and second row elements.
Electronic structure calculations for Na, Mg, and Ca in magnetic fields help assign metal lines in white dwarf stars.
Electronic excitations of CH in magnetic fields are studied for applications in WD star atmospheres.
Abstract
In this paper, we report on the implementation of the EOM spin-flip (SF), ionization-potential (IP), and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods for atoms and molecules in strong magnetic fields for energies as well as one-electron properties. Moreover, non-perturbative triples corrections using the EOM-CCSD(T)(a)* scheme were implemented in the finite-field framework for the EE, SF, IP, and EA variants. These developments allow access to a large variety of electronic states as well as the investigation of IPs and EAs in a strong magnetic field. The last two indicate the relative stability of the different oxidation states of elements. The increased flexibility to target challenging electronic states and access to the electronic states of the anion and cation are important for the assignment of spectra from strongly magnetic white dwarf (WD) stars. Here,…
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Taxonomy
TopicsAstro and Planetary Science · Astrophysics and Star Formation Studies · Solar and Space Plasma Dynamics