30 citations · 75 across the 8 of their papers we have counts for
9 papers
Coupled cluster theory for multireference and open-shell molecules
Sarai Dery Folkestad, Henrik Koch
We introduce a simple coupled cluster approach for multireference and open-shell systems. In the restricted active space coupled cluster framework, the cluster operator only includ…
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…
Excitation Energies from the Entanglement Coupled Cluster Model for Doublets
Sarai Dery Folkestad, Kristine Lauvstad Kruken, Henrik Koch
We present excitation energies for molecular doublets from a spin-adapted formulation of coupled cluster singles and doubles theory. The entanglement coupled cluster approach repre…
Generalized coupled cluster theory for ground and excited state intersections
Federico Rossi, Eirik F. Kjønstad, Sara Angelico +1
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the pract…
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…
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
Diptarka Hait, Dean Lahana, O. Jonathan Fajen +6
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of cur…
Electronic dynamics created at conical intersections and its dephasing in aqueous solution
Yi-Ping Chang, Tadas Balciunas, Zhong Yin +8
A dynamical rearrangement in the electronic structure of a molecule can be driven by different phenomena, including nuclear motion, electronic coherence or electron correlation. Re…
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical a…
Collective Strong Coupling Modifies Aggregation and Solvation
Matteo Castagnola, Tor S. Haugland, Enrico Ronca +2
Intermolecular interactions are pivotal for aggregation, solvation, and crystallization. We demonstrate that the collective strong coupling of several molecules to a single optical…