38 citations · 87 across the 8 of their papers we have counts for
8 papers
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
Michal Repisky, Stanislav Komorovsky, Lukas Konecny +9
Since its inception, the ReSpect program has been evolving to provide powerful tools for simulating spectroscopic processes and exploring emerging research areas, all while incorpo…
Light-Induced Persistent Electronic Chirality in Achiral Molecules Probed with Time-Resolved Electronic Circular Dichroism Spectroscopy
Torsha Moitra, Lukas Konecny, Marius Kadek +3
Chiral systems exhibit unique properties traditionally linked to their asymmetric spatial arrangement. Recently, multiple laser pulses were shown to induce purely electronic chiral…
Electric-field gradients at the nuclei from all-electron, four-component relativistic density-functional theory using Gaussian-type orbitals
Marc Joosten, Michal Repisky, Marius Kadek +2
We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary condition…
Relativistic Real-Time Methods
Marius Kadek, Lukas Konecny, Michal Repisky
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic…
Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
Eirill Hauge, Håkon Emil Kristiansen, Lukas Konecny +3
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-tim…
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…
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
Torsha Moitra, Lukas Konecny, Marius Kadek +2
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics rem…
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…