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 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.
Highlights
The study of atoms in strong magnetic fields is motivated by the existence of strong magnetic fields on white dwarf stars, neutron stars, and magnetars
For all field strengths up to 0.25 B0 for the coupled-cluster singles-and-doubles (CCSD) level as well as for the PBE0 and Hartree–Fock (HF) levels, we found the following MS/ML quantum numbers for the ground states of the atoms
In a sufficiently strong magnetic field B ≤ 0.25 B0, we found that C, N, and Ne do not ionize from the 2p±1 highest occupied molecular orbital (HOMO) but from the lower-lying 2p0 orbital, whose ionized electron has a smaller Landau energy
Summary
The study of atoms in strong magnetic fields is motivated by the existence of strong magnetic fields on white dwarf stars (up to about 105 T), neutron stars (up to about 108 T), and magnetars (up to about 1011 T). Stopkowicz and coworkers investigated atoms in strong magnetic fields using the coupled-cluster singles-and-doubles (CCSD) model and the CCSD-perturbative-triples (CCSD(T)) model in 2015,16 and using the coupled-cluster equation-ofmotion (EOM) method at the CCSD level in 2017.17 The lighter atoms helium and lithium have been studied using Hylleraas-type explicitly correlated methods,[18,19,20] while the variational Monte Carlo method has been applied to helium[21] and lithium.[22] We mention here the pseudospectral Hartee–Fock method of Thirumalai and Heyl for neutron-strength magnetic fields.[23] Many of the studies above concern the total energies of ground or excited states and ionization energies.[5,6,7,8,9,10,11,12,13,14,15,21,22].
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