Positron binding in molecules: published in Nature.

Our many-body approach to positron binding in polyatomic molecules has been published in Nature [J. Hofierka, B. Cunningham, C. M. Rawlins, C. H. Patterson and D. G. Green, Nature 606, 688 (2022)]. (Jaroslav and Brian were joint-first authors.)

As well as providing the first accurate description of over two decades of measurements made by the pioneering group of Prof Cliff Surko at University of California San Diego, our ab initio method provides fundamental insight and predictive capability.

The approach is implemented in our state-of-the-art software EXCITON+, developed at QUB by heavily adapting the EXCITON all-electron many-body theory code of Charles Patterson (Trinity College Dublin).

The work was funded by Dermot’s ERC grant “ANTI-ATOM”.

See the associated news article on the Queen’s University Belfast website.

Stay tuned for more developments!

After 2+ years of working remotely the group finally meet in person!

Having worked remotely since ~ March 2022, more than 2 years later the group finally met in person! We climbed Cavehill (see the photos below with “Napoleon’s Nose” in the background, and of Brian scaling the wall to enter one of the caves. Unfortunately Sarah couldn’t make the walk, but everyone got together before on campus (bottom photo).

From left to right: Charlie, Brian, Jaro, Jack and Dermot (PI)
Brian successfully made the treacherous climb into the cave! Andrew, Jack and Jaro look on, concerned about Brian’s return journey.
From left to right: Sarah Gregg (PhD student), Brian Cunningham (Research Fellow), Dermot Green (PI), Jaroslav Hofierka (PhD student), Jack Cassidy (PhD student), Andrew Swann (Research Fellow), Charlie Rawlins (Research Fellow)

Charlie’s stint in the group ends: he moves to a new (~4-yr position) in molecular dynamics

Research Fellow Charlie Rawlins has taken up a new Research Fellow post at Queen’s focussing on developing molecular dynamics funded by US-Ireland programme. Charlie was a very welcome addition to the group: coming from Perth, Australia, he joined the group (as the second Research Fellow) winter 2019, not long before UK lockdown, and worked on developing our EXCITON+ positron-many-body code, in particular leading calculations of positron scattering on H2, N2 and CH4 (to be submitted). We wish him the best in his new role, and now he’s staying at Queen’s we’ll actually get to meet him in person!

Here’s a photo of Charlie showing my daughter a kitten that he’d rescued (one of a number).