8 papers
Toward a local manipulation of DNA by quantum fields
Tommaso Cenci, Riccardo Alessandro, Enrico Ronca
Hydrogen bonds are the fundamental backbone for deoxyribo-nucleic acid (DNA) stability. In this letter we propose a new strategy based on plasmonic cavities to perform a local mani…
Polaritonic Bloch's Theorem beyond the Long-Wavelength Approximation
Giovanna Bruno, Rosario Roberto Riso, Henrik Koch +1
Cavity quantum electrodynamics provides a powerful tool to manipulate material properties, yet it remains a matter of debate whether and how quantized fields affect the periodicity…
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…
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…
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…
A Complete Active Space Self-Consistent Field approach for molecules in QED environments
Riccardo Alessandro, Matteo Castagnola, Henrik Koch +1
Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of develop…