4 citations · 5 across the 6 of their papers we have counts for
6 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 X-ray absorption spectrum of the propargyl radical, CH
Dorothee Schaffner, Theo Juncker von Buchwald, Jacob Pedersen +8
We report a combined experimental and computational study of the near-edge X-ray absorption fine structure (NEXAFS) spectrum of the propargyl radical, CH. As a cent…
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…
Shake-down spectroscopy as state- and site-specific probe of ultrafast chemical dynamics
Henry J. Thompson, Matteo Bonanomi, Jacob Pedersen +27
Tracking the multifarious ultrafast electronic and structural changes occurring in a molecule during a photochemical transformation is a challenging endeavor that benefits from rec…
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…