Browsing by Author "Repisky, Michal"

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Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

Kadek, Marius; Wang, Baokai; Joosten, Marc; Chiu, Wei-Chi; Mairesse, Francois; Repisky, Michal; Ruud, Kenneth; Bansil, Arun (2023-06-02)

Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials ...
Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals

Joosten, Marc; Repisky, Michal; Kadek, Marius; Pyykkö, Pekka; Ruud, Kenneth (2024-07-23)

We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary conditions. This allows us to include relativistic ...
Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost

Konecny, Lukas; Komorovsky, Stanislav; Vicha, Jan; Ruud, Kenneth; Repisky, Michal (2023-02-01)

X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra ...