110 citations · 175 across the 4 of their papers we have counts for
4 papers
Band structures and invariants of two-dimensional transition metal dichalcogenide monolayers from fully-relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
Marius Kadek, Baokai Wang, Marc Joosten +5
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…
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
Lukas Konecny, Stanislav Komorovsky, Jan Vicha +2
X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivity. However, the theoretical modelling of XAS…
All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions
Marius Kadek, Michal Repisky, Kenneth Ruud
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-cen…
Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods
Karina Kornobis, Neeraj Kumar, Bryan M. Wong +5
Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl).…