Dresden 2026 – scientific programme

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O: Fachverband Oberflächenphysik

O 18: New methods: Theory – Poster

O 18.4: Poster

Monday, March 9, 2026, 18:00–20:00, P2

Radial Dirac-Fock solver using integral equation method — •Ernests Lazdans, Janis Užulis, and Andris Gulans — University of Latvia, Riga, Latvia

We present a relativistic generalized Kohn-Sham solver for spherically symmetric atoms. It follows the approach introduced in a multi-wavelet code [1] where the Dirac equation is represented in the integral form. The solver supports local and hybrid exchange-correlation functionals and various nuclear distributions (point-like, Gaussian, and spherical). In validation test, we find that it yields Hartree-Fock energies in full agreement for all ten digits given by Visscher et al. [2]. However, our numerical tests show that numerical errors in our obtained atomic energies are below 10 nHa, i.e., our solver’s precision exceeds that of previously published data. We use the solver for testing performance of multiple exchange-correlation functionals for predicting electron removal energies from core and valence shells in noble gas atoms. The future applications of this tool include integrating it into a linearised augmented plane wave code.

[1] Anderson J. et al., J. Chem. Phys. 151, 234112 (2019)

[2] L. Visscher et al., Atomic Data and Nuclear Data Tables 67, 207-224 (1997)

Keywords: Density functional theory; Dirac equation; Koopmans theorem