8 papers
Rothe's Method for Quantum Dynamics in Atoms and Molecules with Gaussian Wavepackets
Simon Elias Schrader, HÃ¥kon 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…
Ultrafast laser-driven quantum dynamics in positronium chloride
Einar Aurbakken, HÃ¥kon 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…
Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
HÃ¥kon R. Fredheim, Simen Kvaal
A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant.…
Time-dependent Gaussian basis sets for many-body systems using Rothe's method: A mean-field study
Simon Elias Schrader, HÃ¥kon 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…
Configuration weights in coupled-cluster theory
HÃ¥kon Emil Kristiansen, HÃ¥kon 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…