Ground states of atoms and molecules in strong magnetic fields

Schmelcher, Peter

doi:10.1002/(sici)1097-461x(1998)70:4/5<789::aid-qua25>3.0.co;2-w

Cited by 3 publications

(1 citation statement)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Similarly, in the spin‐Zeeman term, configurations with spins antiparallel to the direction of the magnetic field are generally preferred. For this reason, high‐spin states are formed for increasingly strong fields, up to complete spin polarization in the high‐field limit . For closed shells, however, contributions from the spin‐Zeeman term cancel out.…”

Section: Molecular Hamiltonianmentioning

confidence: 99%

Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields

Stopkowicz

2017

Int J of Quantum Chemistry

View full text Add to dashboard Cite

In this perspective, the theoretical treatment of atoms and molecules in strong magnetic fields is discussed. As this is a rather unexplored field, accurate predictions from theory are essential. This is particularly important in the context of astrophysics for the interpretation of observational spectra from white-dwarf stars that can exhibit magnetic fields up to about 1 B 0 (% 235,000 T). A theoretical treatment beyond the pertubation limit requires methods that can deal with finite magnetic fields. Results obtained using coupled cluster (CC) as well as equation-of-motion CC theory are presented with a focus on a discussion of the so-called "perpendicular paramagnetic bonding mechanism" as well as on the influence of electron correlation on total and binding energies. Additionally, the performance of functionals in current density functional theory is discussed. As exact results are completely unknown, highly accurate benchmarks are essential to assess the quality of density functional theory results. Finally, an outlook on future theoretical developments is given.coupled cluster theory, equation-of-motion coupled cluster, strong magnetic field, white dwarfs

show abstract

Section: Molecular Hamiltonianmentioning

confidence: 99%

Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields

Stopkowicz

2017

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

Influence of external magnetic field on the electronic structures and radiative properties in plasma-embedded multi-electron atomic systems

Chen

2022

Journal of Electron Spectroscopy and Related Phenomena

View full text Add to dashboard Cite

GW quasiparticle energies of atoms in strong magnetic fields

Holzer

Teale

Hampe

et al. 2019

The Journal of Chemical Physics

View full text Add to dashboard Cite

Quasiparticle energies of the atoms H-Ne have been computed in the GW approximation in the presence of strong magnetic fields with field strengths varying from 0 to 0.25 atomic units (0.25 B0 = 0.25 e −1 a −2 0 ≈ 58763 T). The GW quasiparticle energies are compared with equationof-motion ionization-potential (EOM-IP) coupled-cluster singles-and-doubles (CCSD) calculations of the first ionization energies. The best results are obtained with the evGW @PBE0 method, which agrees with the EOM-IP-CCSD model to within about 0.20 eV. Ionization potentials have been calculated for all atoms in the series, representing the first systematic study of ionization potentials for the first-row atoms at field strengths characteristic of magnetic white dwarf stars. Under these conditions, the ionization potentials increase in a near-linear fashion with the field strength, reflecting the linear field dependence of the Landau energy of the ionized electron. The calculated ionization potentials agree well with the best available literature data for He, Li, and Be.

show abstract

Ground states of atoms and molecules in strong magnetic fields

Cited by 3 publications

References 19 publications

Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields

Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields

Influence of external magnetic field on the electronic structures and radiative properties in plasma-embedded multi-electron atomic systems

GW quasiparticle energies of atoms in strong magnetic fields

Contact Info

Product

Resources

About