145 citations · 149 across the 8 of their papers we have counts for
8 papers
Different Environments in Quantum Statistical Mechanics: To or not to
Ellen T. Ekstrøm, Jacob Pedersen, Ida-Marie Høyvik
We piece together textbook material to re-derive the parameter entering reduced density operators from quantum statistical mechanics. By re-deriving , we show that the conte…
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…
A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
Jonas Greiner, Ida-Marie Høyvik, Susi Lehtola +1
We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general…
Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators
Jacob Pedersen, Bendik Støa Sannes, Ida-Marie Høyvik
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically…
Deriving the Redfield equation for electronically open molecules
Bendik Stoa Sannes, Jacob Pedersen, Ida-Marie Hoyvik
We introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in…
eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods
Sarai D. Folkestad, Eirik F. Kjønstad, Rolf H. Myhre +14
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground…