7 citations · 22 across the 11 of their papers we have counts for
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Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe's method
Simon Elias Schrader, Thomas Bondo Pedersen, Simen Kvaal
In a previous publication [J. Chem. Phys., 161, 044105 (2024)], it has been shown that Rothe's method can be used to solve the time-dependent Schrödinger equation (TDSE) for the hy…
Configuration weights in coupled-cluster theory
Håkon Emil Kristiansen, Håkon Kvernmoen, Simen Kvaal +1
We introduce a simple definition of the weight of any given Slater determinant in the coupled-cluster state, namely as the expectation value of the projection operator onto that de…
The time-dependent bivariational principle: Theoretical foundation for real-time propagation methods of coupled-cluster type
Simen Kvaal, Håkon Richard Fredheim, Mads Greisen Højlund +1
Real-time propagation methods for chemistry and physics are invariably formulated using variational techniques. The time-dependent bivariational principle (TD-BIVP) is known to be…
Real-Time Coupled Cluster Theory with Approximate Triples
Zhe Wang, Håkon Emil Kristiansen, Thomas Bondo Pedersen +1
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementa…
Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
Simon Elias Schrader, Håkon Emil Kristiansen, Thomas Bondo Pedersen +1
Recent advances in attosecond science have made it increasingly important to develop stable, reliable and accurate algorithms and methods to model the time evolution of atoms and m…
Gaussians for Electronic and Rovibrational Quantum Dynamics
Aleksander P. Woźniak, Ludwik Adamowicz, Thomas Bondo Pedersen +1
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled…