2 papers
physics.chem-ph2025
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…
cond-mat.other2024
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…