Publications (5)
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…
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…
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…
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…