-Summary.- This proposal concerns quantum entanglement in atomic and molecular Auger decay.
Specifically, I apply for allocation of computational resources to complete/expand work described and performed within project NAISS2024/22-1664 (where the computers resources were allotted to my PhD student Emil Östberg).
I now describe the project aims, then I summarize the work done within NAISS 2024/22-1664 and finally I motivate my request for resources.
-Introduction. - A most intriguing aspect of quantum mechanics is entanglement. Two (or more) parts of a system are entangled if they cannot be described independently from each other.
Besides being the basic resource of quantum information technologies, entanglement plays a significant role in the elusive transition between the quantum and classical worlds.
Recent progress with attosecond light sources enables the study of entanglement in a wholly new realm: When attosecond light pulses impinge on atoms, one or more electrons are ejected out, with the ion left in a highly excited state: this is an entangled system of particles, whose ultrafast dynamics is, already in the simplest case (one-electron photoemission), that of a bipartite entangled entity made of one ejected electron and the remaining ion.
The project in question, for which we ask additional resources, aims to theoretically investigate entanglement formation in model atoms/molecules following light-pulse-induced electronic transitions, and the subsequent evolution of entanglement due to decoherence effects arising from electronic de-excitation and (for molecules) from the nuclear dynamics.
The project is part of a collaboration with experimentalists Matthieu Gisselbrecht, Anders Mikkelsen and Anne L'Huillier at Lund University on KRAKEN experiments, which enable the reconstruction of unknown quantum states from a series of projective measurements.
-Status report of NAISS2024/22-1664.- So far, we have
i) finalized the conceptual and computational framework to investigate a simplified model atom/molecule coupled to a discretized continuum, enabling an approximation-free aquisition of several conceptual insights about various spectroscopic techniques;
ii) calculated the density matrix as used in KRAKEN experiments;
iii) quantified the bipartite entanglement between the photo- and the Auger electrons;
iv) characterized the continuum electrons in terms the CHSH bounds (a type of Bell inequality);
v) performed initial calculations of the tripartite entanglement between nuclear wavepackets (in e.g. molecular dissociation dynamics) and the ejected electrons.
-Motivating the requested resources. -
i) The number of basis set functions in the continuum affordable memory-wise within NAISS2024/22-1664 was too low, and full numerical convergence was not reached.
ii) Calculating tripartite entanglement requires partial swaps of the elements of large (of order 10^9 at convergence) three-body density matrices, out of reach of the NAISS2024/22-1664 resources.
These issues will be solved with the resources requested here.
-Final outcome.- The project is at the forefront of attosecond and entanglement research. The rigorous approach and calculations undertaken have never been performed before and, once converged numerically, they will serve as source of unique insight into attosecond physics and as benchmark for future studies on Auger-induced photodissociation.