145 citations · 275 across the 16 of their papers we have counts for
4 papers · 1 filter
The role of charge resonances in the benzene dimer
Alice Balbi, Andrea Rygg Aagaard, Sarai Dery Folkestad +1
Modern electronic-structure theory defines dispersion interactions as connected intramonomer excitations. Using this definition, dispersion contributions have been shown in literat…
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…
An orthogonal electronic state view on charge delocalization and transfer
Sarai Dery Folkestad, Ida-Marie Høyvik
We present a configuration interaction (CI) framework which serves quantitative and conceptual purposes for charge delocalization and electron transfer processes in molecular syste…
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…