61 citations · 177 across the 7 of their papers we have counts for
7 papers
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
Viktor Zaverkin, Julia Netz, Fabian Zills +2
We propose a machine learning method to model molecular tensorial quantities, namely the magnetic anisotropy tensor, based on the Gaussian-moment neural-network approach. We demons…
Capabilities and Limits of the Unitary Coupled-cluster Approach with Generalized Two-body Cluster Operators
Andreas Köhn, Jeppe Olsen
Unitary cluster expansions of the electronic wavefunction have recently gained much interest because of their use in conjunction with quantum algorithms. In this contribution, we i…
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…