7 citations · 22 across the 11 of their papers we have counts for
11 papers
Rothe's Method for Quantum Dynamics in Atoms and Molecules with Gaussian Wavepackets
Simon Elias Schrader, Håkon Emil Kristiansen, Aleksander P. Wozniak +3
Capable of capturing both bound and continuum quantum dynamics, Gaussian wavepackets are highly attractive basis functions for simulating laser-driven processes in atoms and molecu…
Chemical Interpretation of Time-Dependent Coupled-Cluster Theory
Aparna Krishnan, Håkon Emil Kristiansen, Benjamin G. Peyton +2
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient abs…
Ultrafast laser-driven quantum dynamics in positronium chloride
Einar Aurbakken, Håkon Emil Kristiansen, Simen Kvaal +2
We present a computational study of the laser-driven quantum dynamics of positronium (Ps), PsH, and PsCl at the time-dependent Hartree-Fock level of theory. To eliminate finite-bas…
Time-dependent Gaussian basis sets for many-body systems using Rothe's method: A mean-field study
Simon Elias Schrader, Håkon Emil Kristiansen, Thomas Bondo Pedersen +1
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We a…
Rothe Time Propagation for Coupled Electronic and Rovibrational Quantum Dynamics
Aleksander P. Woźniak, Ludwik Adamowicz, Thomas Bondo Pedersen +1
When time-propagating a wave packet representing a molecular system interacting with strong attosecond laser pulses, one needs to use an approach that is capable of describing intr…
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…