activity
20152026
most citedRecent developments in the PySCF program package

1.2k citations · 2.7k across the 32 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

25 papers · 1 filter

physics.chem-ph2026

Beyond ideal cavities: quantifying the impact of cavity dissipation on light-matter strong coupling

Giovanna Bruno, Enrico Busani, Lorenzo Gialli +2

Cavity Quantum Electrodynamics (Cavity-QED) offers a powerful framework for controlling light-matter interactions, yet first-principles approaches commonly assume ideal, lossless c…

physics.chem-ph2026

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…

physics.chem-ph2025★ 1 cited

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

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…

physics.chem-ph2025

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…

physics.chem-ph2025

Strong coupling quantum electrodynamics Hartree-Fock response theory

Matteo Castagnola, Rosario R. Riso, Yassir El Moutaoukal +2

The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupli…