3 papers
physics.chem-ph2026
A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinors
Giulia Gamboni, Loriano Storchi, Paola Belanzoni +1
Non-collinear density functional theories were developed to extend the use of established collinear exchange-correlation functionals to systems with unpaired electrons in the prese…
physics.chem-ph2025
A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
Guillaume Thiam, Riccardo Rossi, Henrik Koch +2
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the rela…
physics.chem-ph2025
Automatic generation of density fitting auxiliary basis sets for all electron Dirac-Kohn-Sham calculations
Nicolo' Antonini, Enrico Ronca, Loriano Storchi +1
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilita…