GW quasiparticle energies of atoms in strong magnetic fields

Holzer, Christof; Teale, Andrew M.; Hampe, Florian; Stopkowicz, Stella; Helgaker, Trygve; Klopper, Wim

Abstract

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 B 0 =0.25 ℏe −1 a −2 0 ≈58 763 0.25 B0=0.25 ℏe−1a0−2≈58 763 T). The GW quasiparticle energies are compared with equation-of-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.

Citation

Holzer, C., Teale, A. M., Hampe, F., Stopkowicz, S., Helgaker, T., & Klopper, W. (2019). GW quasiparticle energies of atoms in strong magnetic fields. Journal of Chemical Physics, 150(21), Article 214112. https://doi.org/10.1063/1.5093396

• Journal Article Type: Article
• Acceptance Date: May 14, 2019
• Online Publication Date: Jun 7, 2019
• Publication Date: Jun 7, 2019
• Deposit Date: Jul 31, 2019
• Publicly Available Date: Aug 1, 2019
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 150
• Issue: 21
• Article Number: 214112
• DOI: https://doi.org/10.1063/1.5093396
• Keywords: Physical and theoretical chemistry; General physics and astronomy
• Public URL: https://nottingham-repository.worktribe.com/output/2361310
• Publisher URL: https://aip.scitation.org/doi/10.1063/1.5093396
• Additional Information: This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 150, 214112 (2019); and may be found at https://doi.org/10.1063/1.5093396
• Contract Date: Jul 31, 2019