New presentation: Attosecond quantum dynamics as an optimization problem

The seminar was co-authored by Hylleraas members Simon Elias Schrader, Håkon Emil Kristiansen, and Simen Kvaal.  

The seminar was focused on a new approach to tackle the formidable challenges facing computational quantum-mechanical methods in the field of attosecond science: nonadiabatic effects, electronic and vibrational continua, and strong correlations among electrons, among nuclei, and among electrons and nuclei. Rothe’s method turns the time-dependent Schrödinger equation into an optimization problem at each point in time, thus providing us with the freedom to adapt the parametrization of the wave function to the physical situation as it evolves. 

Using explicitly correlated Gaussian basis functions, highly accurate results for high-harmonic generation spectra from the hydrogen atom in one and three spatial dimensions were presented along with complicated vibrational dynamics in the Henon-Heiles model potential in two, three, and four dimensions.

Link to the research group of Prof. Reiher at ETH:

• https://reiher.ethz.ch/  

Links to preprints of our manuscripts on Rothe’s method for quantum dynamics: 

• https://doi.org/10.48550/arXiv.2207.00271 
• https://doi.org/10.48550/arXiv.2404.07699