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Intermolecular interactions in optical cavities: an ab initio QED study
Tor S. Haugland, Christian Schäfer, Enrico Ronca +2
Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to influence the properties of large molecular systems. In this work, we investigate how strong…
Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad +2
We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provi…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…