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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…
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…
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…