145 citations · 275 across the 16 of their papers we have counts for
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physics.chem-ph2023★ 1 cited
Understanding X-ray absorption in liquid water: triple excitations in multilevel coupled cluster theory
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
We present the first successful application of the coupled cluster approach to simulate the X-ray absorption (XA) spectrum of liquid water. The system size limitations of standard…
physics.chem-ph2023
Entanglement Coupled Cluster Theory: Exact Spin-Adaptation
Sarai Dery Folkestad, Bendik Støa Sannes, Henrik Koch
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; t…