2 papers
physics.chem-ph2026
Variational low-energy subspaces for chemically accurate excited states
Clemens Giuliani, Rocco Martinazzo, Giuseppe Carleo +1
Accurate electronic excited states are essential for photochemistry, spectroscopy and non-adiabatic molecular dynamics, but high-level calculations often scale steeply and require…
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…