3 papers
physics.chem-ph2026
Multilevel DFT Response Theory
Alberto Barlini, Julien Bloino, Henrik Koch +1
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework.…
physics.chem-ph2025
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
physics.chem-ph2025
Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian
Alberto Barlini, Andrea Bianchi, Jan Haakon Melka-Trabski +2
In this work, we present the analytical derivation and implementation of the quantum electrodynamics Hartree-Fock Hessian. We investigate how electronic strong coupling influences…