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Equation-of-Motion Coupled-Cluster Variants in Combination with Perturbative Triples Corrections in Strong Magnetic
Marios-Petros Kitsaras1,2,3, Florian Hampe3,4, Lena Reimund3
1Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS, Université de Toulouse, Bat. 3R1b4, 118 route de Narbonne, F-31062 Toulouse, France.
Journal of Chemical Theory and Computation
|October 6, 2025
Summary
This study implements advanced computational methods to calculate electronic properties of atoms and molecules in strong magnetic fields. These calculations aid in understanding the behavior of elements and molecules in extreme environments like magnetic white dwarf stars.
Area of Science:
- Computational Chemistry
- Quantum Mechanics
- Astrophysics
Background:
- Strong magnetic fields significantly influence atomic and molecular electronic structures.
- Understanding these effects is crucial for interpreting spectra from celestial objects like magnetic white dwarfs.
Purpose of the Study:
- To implement and extend Equation-of-Motion Coupled Cluster methods for systems in strong magnetic fields.
- To investigate the impact of magnetic fields on ionization potentials and electron affinities.
- To aid in the spectral assignment of white dwarf stars.
Main Methods:
- Implementation of EOM spin-flip (SF), ionization-potential (IP), and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods.
- Inclusion of non-perturbative triples corrections using the EOM-CCSD(T)(a)* scheme in a finite-field framework.
- Application to first and second-row elements, Na, Mg, Ca, and the CH molecule.
Main Results:
- Developed computational tools to accurately model electronic states and properties under strong magnetic fields.
- Observed trends in ionization potentials and electron affinities for elements in magnetic fields.
- Analyzed the electronic structure of specific elements and the CH molecule in varying magnetic field strengths and orientations.
Conclusions:
- The implemented methods provide valuable insights into the behavior of matter in extreme magnetic environments.
- This work facilitates the interpretation of observational data from magnetic white dwarf stars.
- The study advances our understanding of atomic and molecular physics under strong magnetic field conditions.
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