TF2: Current Challenges in Helium Nanodroplets
Superfluid 4He nanodroplet-assisted dynamics and spectroscopy has attracting strong attention, partly due to the exciting fundamental physics behind and partly to appealing applications, such as the synthesis and soft-deposition of novel nanoparticles. However, little is known about the true microscopic mechanisms driving these processes. Dealing with quantum and nuclear delocalization effects in 4He nanodroplets is in fact a considerable challenge. This task group is aimed at meeting this challenge by exploring different strategies. These include the combination of orbital-free density-functional-based formulations of 4He nanodroplets (so-called He-DFT treatments) with molecular dynamics simulations of condensed matter systems, as well as the further development of classical and quantum methods commonly employed for molecular systems in the gas phase. Another route is the transfer of electronic-structure techniques to He-DFT-based embedding formulations so that molecular spectroscopy and dynamics in doped 4He nanodroplets can be addressed by mixing He-DFT with microscopic descriptions (e.g., quantum Monte-Carlo and Full-Configuration-Interaction Nuclear-Orbital treatments).
These methodological enhancements will be validated by comparing with current experimental studies in 4He nanodroplets. The validated treatments are expected to suggest novel experimental measurements; thus, strong collaboration between theoreticians and experimentalists is emphasized within the task group.
Leader: Alexander O. Mitrushchenkov
Co-leader: Antonio J. Sarsa
TF2 MOLIM Members
|Maria Pilar||de Lara-Castells||Spain|
TF2 associated members
|Carlos ||Cabrillo ||Spain |
|Frédéric ||Aitken ||France |