Fully relativistic pseudopotentials of Br for core level excitations

Fully relativistic pseudopotentials including the 3d, 4s, and 4p states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_3d) and GGA (PBE19_3d) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to core level excitations of the Br-3d state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• Br_CA19_3d.vps
• Br_PBE19_3d.vps

Pseudo-atomic orbitals

The number below the symbol means a cutoff radius (a.u.) of the confinement potential. These file includes fifteen radial parts for each angular momentum quantum number l (=0,1,2,3). Since Br_CA19_3d.vps and Br_PBE19_3d.vps include the 3d, 4s and 4p states (17 electrons) as the valence states, the minimal basis set is Br*.*_3d-s1p1d1. For calculations with a core hole, Br*.*_3d_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 3d state. When a core hole is introduced in a certain bromine atom in your system by the penalty functional, Br*.*_3d_CH.pao will be a more convergent basis set for the corresponding atom compared to Br*.*_3d.pao.



Br7.0_3d.pao		Br7.0_3d_CH.pao
Br8.0_3d.pao		Br8.0_3d_CH.pao
Br9.0_3d.pao		Br9.0_3d_CH.pao

Benchmark calculations by the PBE19_3d pseudopotential

(1) Binding energy of the 3d state of a bromine atom in molecules and bulks
The binding energies of the 3d state of a bromine atom were calculated by the delta SCF method (PRL 118, 026401 (2017)). The input files used for the calculations are also provided in the table.


System	Experiment (eV)	Calculation (eV)	Input files
KBr (3d5/2)	68.3 a	69.06	KBr-3x3x3.dat , KBr-3x3x3-CH1.dat
KBr (3d3/2)	69.40 a	70.03	KBr-3x3x3.dat , KBr-3x3x3-CH10.dat
Dialkylbromoalumane 3 (3d5/2)	71.0 (main peak) b	70.44	Al3-Br.dat , Al3-Br-CH1.dat
Dialkylbromoalumane 3 (3d3/2)	71.0 (main peak) b	71.37	Al3-Br.dat , Al3-Br-CH10.dat

^a B.V. Crist, Surf. Sci. Spectra 1, 292 (1992).
^b S. Kurumada et al., Chemistry-A European Journal 30, e202303073 (2024).

Supplementary information for the GGA (PBE19_3d) pseudopotential