arXiv subjects

Hans O. Karlsson

Publications and source records attributed to Hans O. Karlsson.

5 recordsLinked to original sources

arXiv2026

An HPC Approach to Accelerate Tensor Decompositions

Quantum systems grow in complexity so rapidly that even modest models become difficult to simulate, creating a strong need for methods that can handle high-dimensional data, also known as tensors. In this work, we investigate a novel Jacobi-type tensor algorithm for tensor decomposition and develop a CUDA-based algorithm that supports tensors of arbitrary order on a single GPU. We test the implementation on NVIDIA H100 GPUs and show that the algorithm converges correctly for diagonalizable tensors up to nine dimensions, with runtime scaling in a predictable way as tensor order grows. Finally, our general algorithm outperforms the original MATLAB reference by more than two orders of magnitude.

cs.DC↗

arXiv2017

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in particular how it dramatically increases upon methylation of 1,2-dioxetane. Both ground-state and nonadiabatic dynamics (including singlet excited states) of the decomposition reaction of various methyl-substituted dioxetanes have been simulated. Methyl-substitution leads to a significant increase in the dissociation time scale. The rotation around the O-C-C-O dihedral angle is slowed; thus, the molecular system stays longer in the "entropic trap" region. A simple kinetic model is proposed to explain how this leads to a higher chemiluminescence yield. These results have important implications for the design of efficient chemiluminescent systems in medical, environmental, and industrial applications.

physics.chem-ph↗

arXiv2017

Dynamical Insights into the Decomposition of 1,2-Dioxetane

Chemiluminescence in 1,2-dioxetane occurs through a thermally activated decomposition reaction into two formaldehyde molecules. Both ground-state and nonadiabatic dynamics (including singlet excited states) of the decomposition reaction have been simulated, starting from the first O-O bond-breaking transition structure. The ground-state dissociation occurs between t = 30 fs and t = 140 fs. The so-called entropic trap leads to frustrated dissociations, postponing the decomposition reaction. Specific geometrical conditions are necessary for the trajectories to escape from the entropic trap and for dissociation to be possible. The singlet excited states participate as well in the trapping of the molecule: dissociation including the nonadiabatic transitions to singlet excited states now occurs from t = 30 fs to t = 250 fs and later. Specific regions of the seam of the S0/S1 conical intersections that would "retain" the molecule for longer on the excited state have been identified.

physics.chem-ph↗

arXiv2015

Wave Packet Simulations of Antiproton Scattering on Molecular Hydrogen

The problem of antiproton scattering on the molecular Hydrogen is investigated by means of wave packet dynamics. The electronically potential energy surfaces of the antiproton H2 system are presented within this work. Excitation and dissociation probabilities of the molecular Hydrogen for collision energies in the ultra low energy regime below 10 eV are computed.

physics.atom-ph↗

arXiv2008

Quantum interference structures in trapped ion dynamics beyond the Lamb-Dicke and rotating wave approximations

We apply wave packet methods to study an ion-trap system in the strong excitation regime imposing neither the rotating wave nor the Lamb-Dicke approximations. By this approach we show the existence of states with restricted phase space evolution, as a genuine consequence of quantum interference between wave packet fractions. A particular instance of such a state oscillates between maximal entanglement and pure disentanglement between the constitute subsystems. The characteristic crossover time is very rapid making them suitable for state preparations of EPR or Schrodinger cat states. Over longer time periods the dynamics of these states exhibits collapse-revival patterns with well resolved fractional revivals in autocorrelation, inversion and entanglement.

quant-ph↗