2 papers
cond-mat.mtrl-sci2026
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
cond-mat.mtrl-sci2023
Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals
Cecilia Vona, Sven Lubeck, Hannah Kleine +2
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, w…