44 citations · 87 across the 4 of their papers we have counts for
5 papers · 1 filter
Limitations of coupled cluster approximations for highlyaccurate investigations of Rb
Jan Schnabel, Lan Cheng, Andreas Köhn
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when app…
Towards photoassociation processes of ultracold rubidium trimers
Jan Schnabel, Tobias Kampschulte, Simon Rupp +2
We theoretically investigate the prospects for photoassociation (PA) of Rb, in particular at close range. We provide an overview of accessible states and possible transitions.…
On the distinguishable cluster approximation for triple excitations
Daniel Kats, Andreas Köhn
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the tripl…
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
Sebastian Mai, Felix Plasser, Mathias Pabst +3
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics s…
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn +2
While the title question is a clear 'yes' from purely theoretical arguments, the case is less clear for practical calculations with finite (one-particle) basis sets. To shed furthe…